Material:

Cr7C3

ID:

MMD-3690

Explore database:

Compounds with the same formula: Cr7C3 (2 entries found)
Compounds with the same elements: Cr-C (9 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Cr7C3

The number of formula units per unit cell

4

The total number of atoms per unit cell

40

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

4.5057

b (Å)

6.9445

c (Å)

12.0381

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

376.671

Density (g/cm3)

7.054

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-157.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Cr7C3

2 entries found

Compounds with the same elements: Cr-C

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Cr 8d 0.058855 0.064905 0.811683 0.00 . .
2 Cr 8d 0.558855 0.435095 0.688317 0.00 . .
3 Cr 8d 0.941145 0.564905 0.188317 0.00 . .
4 Cr 8d 0.441145 0.935095 0.311683 0.00 . .
5 Cr 8d 0.941145 0.935095 0.188317 0.00 . .
6 Cr 8d 0.441145 0.564905 0.311683 0.00 . .
7 Cr 8d 0.058855 0.435095 0.811683 0.00 . .
8 Cr 8d 0.558855 0.064905 0.688317 0.00 . .
9 Cr 8d 0.250489 0.067019 0.021619 -0.00 . .
10 Cr 8d 0.750489 0.432981 0.478381 -0.00 . .
11 Cr 8d 0.749511 0.567019 0.978381 -0.00 . .
12 Cr 8d 0.249511 0.932981 0.521619 -0.00 . .
13 Cr 8d 0.749511 0.932981 0.978381 -0.00 . .
14 Cr 8d 0.249511 0.567019 0.521619 -0.00 . .
15 Cr 8d 0.250489 0.432981 0.021619 -0.00 . .
16 Cr 8d 0.750489 0.067019 0.478381 -0.00 . .
17 Cr 4c 0.241715 0.750000 0.916765 -0.00 . .
18 Cr 4c 0.741715 0.750000 0.583235 -0.00 . .
19 Cr 4c 0.758285 0.250000 0.083235 -0.00 . .
20 Cr 4c 0.258285 0.250000 0.416765 -0.00 . .
21 Cr 4c 0.257518 0.750000 0.704137 0.00 . .
22 Cr 4c 0.757518 0.750000 0.795863 0.00 . .
23 Cr 4c 0.742482 0.250000 0.295863 0.00 . .
24 Cr 4c 0.242482 0.250000 0.204137 0.00 . .
25 Cr 4c 0.442145 0.750000 0.126616 -0.00 . .
26 Cr 4c 0.942145 0.750000 0.373384 -0.00 . .
27 Cr 4c 0.557855 0.250000 0.873384 -0.00 . .
28 Cr 4c 0.057855 0.250000 0.626616 -0.00 . .
29 C 8d 0.531737 0.033447 0.155776 0.00 . .
30 C 8d 0.031737 0.466553 0.344224 0.00 . .
31 C 8d 0.468263 0.533447 0.844224 0.00 . .
32 C 8d 0.968263 0.966553 0.655776 0.00 . .
33 C 8d 0.468263 0.966553 0.844224 0.00 . .
34 C 8d 0.968263 0.533447 0.655776 0.00 . .
35 C 8d 0.531737 0.466553 0.155776 0.00 . .
36 C 8d 0.031737 0.033447 0.344224 0.00 . .
37 C 4c 0.033870 0.750000 0.062867 0.00 . .
38 C 4c 0.533870 0.750000 0.437133 0.00 . .
39 C 4c 0.966130 0.250000 0.937133 0.00 . .
40 C 4c 0.466130 0.250000 0.562867 0.00 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Cr 8d 2 Cr 8d 3.73 .
1 Cr 8d 3 Cr 8d 5.74 .
1 Cr 8d 4 Cr 8d 6.33 .
1 Cr 8d 5 Cr 8d 4.65 .
1 Cr 8d 6 Cr 8d 7.16 .
1 Cr 8d 7 Cr 8d 2.57 .
1 Cr 8d 8 Cr 8d 2.70 .
1 Cr 8d 9 Cr 8d 2.67 .
1 Cr 8d 10 Cr 8d 4.96 .
1 Cr 8d 11 Cr 8d 4.23 .
1 Cr 8d 12 Cr 8d 3.71 .
1 Cr 8d 13 Cr 8d 2.61 .
1 Cr 8d 14 Cr 8d 4.99 .
1 Cr 8d 15 Cr 8d 3.70 .
1 Cr 8d 16 Cr 8d 4.25 .
1 Cr 8d 17 Cr 4c 2.66 .
1 Cr 8d 18 Cr 4c 3.79 .
1 Cr 8d 19 Cr 4c 3.76 .
1 Cr 8d 20 Cr 4c 5.01 .
1 Cr 8d 21 Cr 4c 2.69 .
1 Cr 8d 22 Cr 4c 2.58 .
1 Cr 8d 23 Cr 4c 6.14 .
1 Cr 8d 24 Cr 4c 4.97 .
1 Cr 8d 25 Cr 4c 4.71 .
1 Cr 8d 26 Cr 4c 5.74 .
1 Cr 8d 27 Cr 4c 2.69 .
1 Cr 8d 28 Cr 4c 2.57 .
1 Cr 8d 29 C 8d 4.66 .
1 Cr 8d 30 C 8d 6.28 .
1 Cr 8d 31 C 8d 3.76 .
1 Cr 8d 32 C 8d 2.04 .
1 Cr 8d 33 C 8d 2.01 .
1 Cr 8d 34 C 8d 3.78 .
1 Cr 8d 35 C 8d 5.43 .
1 Cr 8d 36 C 8d 5.63 .
1 Cr 8d 37 C 4c 3.73 .
1 Cr 8d 38 C 4c 5.45 .
1 Cr 8d 39 C 4c 2.03 .
1 Cr 8d 40 C 4c 3.74 .
2 Cr 8d 3 Cr 8d 6.33 .
2 Cr 8d 4 Cr 8d 5.74 .
2 Cr 8d 5 Cr 8d 7.16 .
2 Cr 8d 6 Cr 8d 4.65 .
2 Cr 8d 7 Cr 8d 2.70 .
2 Cr 8d 8 Cr 8d 2.57 .
2 Cr 8d 9 Cr 8d 4.96 .
2 Cr 8d 10 Cr 8d 2.67 .
2 Cr 8d 11 Cr 8d 3.71 .
2 Cr 8d 12 Cr 8d 4.23 .
2 Cr 8d 13 Cr 8d 4.99 .
2 Cr 8d 14 Cr 8d 2.61 .
2 Cr 8d 15 Cr 8d 4.25 .
2 Cr 8d 16 Cr 8d 3.70 .
2 Cr 8d 17 Cr 4c 3.79 .
2 Cr 8d 18 Cr 4c 2.66 .
2 Cr 8d 19 Cr 4c 5.01 .
2 Cr 8d 20 Cr 4c 3.76 .
2 Cr 8d 21 Cr 4c 2.58 .
2 Cr 8d 22 Cr 4c 2.69 .
2 Cr 8d 23 Cr 4c 4.97 .
2 Cr 8d 24 Cr 4c 6.14 .
2 Cr 8d 25 Cr 4c 5.74 .
2 Cr 8d 26 Cr 4c 4.71 .
2 Cr 8d 27 Cr 4c 2.57 .
2 Cr 8d 28 Cr 4c 2.69 .
2 Cr 8d 29 C 8d 6.28 .
2 Cr 8d 30 C 8d 4.66 .
2 Cr 8d 31 C 8d 2.04 .
2 Cr 8d 32 C 8d 3.76 .
2 Cr 8d 33 C 8d 3.78 .
2 Cr 8d 34 C 8d 2.01 .
2 Cr 8d 35 C 8d 5.63 .
2 Cr 8d 36 C 8d 5.43 .
2 Cr 8d 37 C 4c 5.45 .
2 Cr 8d 38 C 4c 3.73 .
2 Cr 8d 39 C 4c 3.74 .
2 Cr 8d 40 C 4c 2.03 .
3 Cr 8d 4 Cr 8d 3.73 .
3 Cr 8d 5 Cr 8d 2.57 .
3 Cr 8d 6 Cr 8d 2.70 .
3 Cr 8d 7 Cr 8d 4.65 .
3 Cr 8d 8 Cr 8d 7.16 .
3 Cr 8d 9 Cr 8d 4.23 .
3 Cr 8d 10 Cr 8d 3.71 .
3 Cr 8d 11 Cr 8d 2.67 .
3 Cr 8d 12 Cr 8d 4.96 .
3 Cr 8d 13 Cr 8d 3.70 .
3 Cr 8d 14 Cr 8d 4.25 .
3 Cr 8d 15 Cr 8d 2.61 .
3 Cr 8d 16 Cr 8d 4.99 .
3 Cr 8d 17 Cr 4c 3.76 .
3 Cr 8d 18 Cr 4c 5.01 .
3 Cr 8d 19 Cr 4c 2.66 .
3 Cr 8d 20 Cr 4c 3.79 .
3 Cr 8d 21 Cr 4c 6.14 .
3 Cr 8d 22 Cr 4c 4.97 .
3 Cr 8d 23 Cr 4c 2.69 .
3 Cr 8d 24 Cr 4c 2.58 .
3 Cr 8d 25 Cr 4c 2.69 .
3 Cr 8d 26 Cr 4c 2.57 .
3 Cr 8d 27 Cr 4c 4.71 .
3 Cr 8d 28 Cr 4c 5.74 .
3 Cr 8d 29 C 8d 3.76 .
3 Cr 8d 30 C 8d 2.04 .
3 Cr 8d 31 C 8d 4.66 .
3 Cr 8d 32 C 8d 6.28 .
3 Cr 8d 33 C 8d 5.43 .
3 Cr 8d 34 C 8d 5.63 .
3 Cr 8d 35 C 8d 2.01 .
3 Cr 8d 36 C 8d 3.78 .
3 Cr 8d 37 C 4c 2.03 .
3 Cr 8d 38 C 4c 3.74 .
3 Cr 8d 39 C 4c 3.73 .
3 Cr 8d 40 C 4c 5.45 .
4 Cr 8d 5 Cr 8d 2.70 .
4 Cr 8d 6 Cr 8d 2.57 .
4 Cr 8d 7 Cr 8d 7.16 .
4 Cr 8d 8 Cr 8d 4.65 .
4 Cr 8d 9 Cr 8d 3.71 .
4 Cr 8d 10 Cr 8d 4.23 .
4 Cr 8d 11 Cr 8d 4.96 .
4 Cr 8d 12 Cr 8d 2.67 .
4 Cr 8d 13 Cr 8d 4.25 .
4 Cr 8d 14 Cr 8d 3.70 .
4 Cr 8d 15 Cr 8d 4.99 .
4 Cr 8d 16 Cr 8d 2.61 .
4 Cr 8d 17 Cr 4c 5.01 .
4 Cr 8d 18 Cr 4c 3.76 .
4 Cr 8d 19 Cr 4c 3.79 .
4 Cr 8d 20 Cr 4c 2.66 .
4 Cr 8d 21 Cr 4c 4.97 .
4 Cr 8d 22 Cr 4c 6.14 .
4 Cr 8d 23 Cr 4c 2.58 .
4 Cr 8d 24 Cr 4c 2.69 .
4 Cr 8d 25 Cr 4c 2.57 .
4 Cr 8d 26 Cr 4c 2.69 .
4 Cr 8d 27 Cr 4c 5.74 .
4 Cr 8d 28 Cr 4c 4.71 .
4 Cr 8d 29 C 8d 2.04 .
4 Cr 8d 30 C 8d 3.76 .
4 Cr 8d 31 C 8d 6.28 .
4 Cr 8d 32 C 8d 4.66 .
4 Cr 8d 33 C 8d 5.63 .
4 Cr 8d 34 C 8d 5.43 .
4 Cr 8d 35 C 8d 3.78 .
4 Cr 8d 36 C 8d 2.01 .
4 Cr 8d 37 C 4c 3.74 .
4 Cr 8d 38 C 4c 2.03 .
4 Cr 8d 39 C 4c 5.45 .
4 Cr 8d 40 C 4c 3.73 .
5 Cr 8d 6 Cr 8d 3.73 .
5 Cr 8d 7 Cr 8d 5.74 .
5 Cr 8d 8 Cr 8d 6.33 .
5 Cr 8d 9 Cr 8d 2.61 .
5 Cr 8d 10 Cr 8d 4.99 .
5 Cr 8d 11 Cr 8d 3.70 .
5 Cr 8d 12 Cr 8d 4.25 .
5 Cr 8d 13 Cr 8d 2.67 .
5 Cr 8d 14 Cr 8d 4.96 .
5 Cr 8d 15 Cr 8d 4.23 .
5 Cr 8d 16 Cr 8d 3.71 .
5 Cr 8d 17 Cr 4c 3.76 .
5 Cr 8d 18 Cr 4c 5.01 .
5 Cr 8d 19 Cr 4c 2.66 .
5 Cr 8d 20 Cr 4c 3.79 .
5 Cr 8d 21 Cr 4c 6.14 .
5 Cr 8d 22 Cr 4c 4.97 .
5 Cr 8d 23 Cr 4c 2.69 .
5 Cr 8d 24 Cr 4c 2.58 .
5 Cr 8d 25 Cr 4c 2.69 .
5 Cr 8d 26 Cr 4c 2.57 .
5 Cr 8d 27 Cr 4c 4.71 .
5 Cr 8d 28 Cr 4c 5.74 .
5 Cr 8d 29 C 8d 2.01 .
5 Cr 8d 30 C 8d 3.78 .
5 Cr 8d 31 C 8d 5.43 .
5 Cr 8d 32 C 8d 5.63 .
5 Cr 8d 33 C 8d 4.66 .
5 Cr 8d 34 C 8d 6.28 .
5 Cr 8d 35 C 8d 3.76 .
5 Cr 8d 36 C 8d 2.04 .
5 Cr 8d 37 C 4c 2.03 .
5 Cr 8d 38 C 4c 3.74 .
5 Cr 8d 39 C 4c 3.73 .
5 Cr 8d 40 C 4c 5.45 .
6 Cr 8d 7 Cr 8d 6.33 .
6 Cr 8d 8 Cr 8d 5.74 .
6 Cr 8d 9 Cr 8d 4.99 .
6 Cr 8d 10 Cr 8d 2.61 .
6 Cr 8d 11 Cr 8d 4.25 .
6 Cr 8d 12 Cr 8d 3.70 .
6 Cr 8d 13 Cr 8d 4.96 .
6 Cr 8d 14 Cr 8d 2.67 .
6 Cr 8d 15 Cr 8d 3.71 .
6 Cr 8d 16 Cr 8d 4.23 .
6 Cr 8d 17 Cr 4c 5.01 .
6 Cr 8d 18 Cr 4c 3.76 .
6 Cr 8d 19 Cr 4c 3.79 .
6 Cr 8d 20 Cr 4c 2.66 .
6 Cr 8d 21 Cr 4c 4.97 .
6 Cr 8d 22 Cr 4c 6.14 .
6 Cr 8d 23 Cr 4c 2.58 .
6 Cr 8d 24 Cr 4c 2.69 .
6 Cr 8d 25 Cr 4c 2.57 .
6 Cr 8d 26 Cr 4c 2.69 .
6 Cr 8d 27 Cr 4c 5.74 .
6 Cr 8d 28 Cr 4c 4.71 .
6 Cr 8d 29 C 8d 3.78 .
6 Cr 8d 30 C 8d 2.01 .
6 Cr 8d 31 C 8d 5.63 .
6 Cr 8d 32 C 8d 5.43 .
6 Cr 8d 33 C 8d 6.28 .
6 Cr 8d 34 C 8d 4.66 .
6 Cr 8d 35 C 8d 2.04 .
6 Cr 8d 36 C 8d 3.76 .
6 Cr 8d 37 C 4c 3.74 .
6 Cr 8d 38 C 4c 2.03 .
6 Cr 8d 39 C 4c 5.45 .
6 Cr 8d 40 C 4c 3.73 .
7 Cr 8d 8 Cr 8d 3.73 .
7 Cr 8d 9 Cr 8d 3.70 .
7 Cr 8d 10 Cr 8d 4.25 .
7 Cr 8d 11 Cr 8d 2.61 .
7 Cr 8d 12 Cr 8d 4.99 .
7 Cr 8d 13 Cr 8d 4.23 .
7 Cr 8d 14 Cr 8d 3.71 .
7 Cr 8d 15 Cr 8d 2.67 .
7 Cr 8d 16 Cr 8d 4.96 .
7 Cr 8d 17 Cr 4c 2.66 .
7 Cr 8d 18 Cr 4c 3.79 .
7 Cr 8d 19 Cr 4c 3.76 .
7 Cr 8d 20 Cr 4c 5.01 .
7 Cr 8d 21 Cr 4c 2.69 .
7 Cr 8d 22 Cr 4c 2.58 .
7 Cr 8d 23 Cr 4c 6.14 .
7 Cr 8d 24 Cr 4c 4.97 .
7 Cr 8d 25 Cr 4c 4.71 .
7 Cr 8d 26 Cr 4c 5.74 .
7 Cr 8d 27 Cr 4c 2.69 .
7 Cr 8d 28 Cr 4c 2.57 .
7 Cr 8d 29 C 8d 5.43 .
7 Cr 8d 30 C 8d 5.63 .
7 Cr 8d 31 C 8d 2.01 .
7 Cr 8d 32 C 8d 3.78 .
7 Cr 8d 33 C 8d 3.76 .
7 Cr 8d 34 C 8d 2.04 .
7 Cr 8d 35 C 8d 4.66 .
7 Cr 8d 36 C 8d 6.28 .
7 Cr 8d 37 C 4c 3.73 .
7 Cr 8d 38 C 4c 5.45 .
7 Cr 8d 39 C 4c 2.03 .
7 Cr 8d 40 C 4c 3.74 .
8 Cr 8d 9 Cr 8d 4.25 .
8 Cr 8d 10 Cr 8d 3.70 .
8 Cr 8d 11 Cr 8d 4.99 .
8 Cr 8d 12 Cr 8d 2.61 .
8 Cr 8d 13 Cr 8d 3.71 .
8 Cr 8d 14 Cr 8d 4.23 .
8 Cr 8d 15 Cr 8d 4.96 .
8 Cr 8d 16 Cr 8d 2.67 .
8 Cr 8d 17 Cr 4c 3.79 .
8 Cr 8d 18 Cr 4c 2.66 .
8 Cr 8d 19 Cr 4c 5.01 .
8 Cr 8d 20 Cr 4c 3.76 .
8 Cr 8d 21 Cr 4c 2.58 .
8 Cr 8d 22 Cr 4c 2.69 .
8 Cr 8d 23 Cr 4c 4.97 .
8 Cr 8d 24 Cr 4c 6.14 .
8 Cr 8d 25 Cr 4c 5.74 .
8 Cr 8d 26 Cr 4c 4.71 .
8 Cr 8d 27 Cr 4c 2.57 .
8 Cr 8d 28 Cr 4c 2.69 .
8 Cr 8d 29 C 8d 5.63 .
8 Cr 8d 30 C 8d 5.43 .
8 Cr 8d 31 C 8d 3.78 .
8 Cr 8d 32 C 8d 2.01 .
8 Cr 8d 33 C 8d 2.04 .
8 Cr 8d 34 C 8d 3.76 .
8 Cr 8d 35 C 8d 6.28 .
8 Cr 8d 36 C 8d 4.66 .
8 Cr 8d 37 C 4c 5.45 .
8 Cr 8d 38 C 4c 3.73 .
8 Cr 8d 39 C 4c 3.74 .
8 Cr 8d 40 C 4c 2.03 .
9 Cr 8d 10 Cr 8d 6.46 .
9 Cr 8d 11 Cr 8d 4.17 .
9 Cr 8d 12 Cr 8d 6.09 .
9 Cr 8d 13 Cr 8d 2.49 .
9 Cr 8d 14 Cr 8d 6.95 .
9 Cr 8d 15 Cr 8d 2.54 .
9 Cr 8d 16 Cr 8d 5.94 .
9 Cr 8d 17 Cr 4c 2.54 .
9 Cr 8d 18 Cr 4c 6.13 .
9 Cr 8d 19 Cr 4c 2.66 .
9 Cr 8d 20 Cr 4c 4.92 .
9 Cr 8d 21 Cr 4c 4.41 .
9 Cr 8d 22 Cr 4c 4.14 .
9 Cr 8d 23 Cr 4c 4.17 .
9 Cr 8d 24 Cr 4c 2.54 .
9 Cr 8d 25 Cr 4c 2.68 .
9 Cr 8d 26 Cr 4c 4.97 .
9 Cr 8d 27 Cr 4c 2.59 .
9 Cr 8d 28 Cr 4c 5.00 .
9 Cr 8d 29 C 8d 2.07 .
9 Cr 8d 30 C 8d 4.87 .
9 Cr 8d 31 C 8d 4.00 .
9 Cr 8d 32 C 8d 4.64 .
9 Cr 8d 33 C 8d 2.45 .
9 Cr 8d 34 C 8d 5.61 .
9 Cr 8d 35 C 8d 3.45 .
9 Cr 8d 36 C 8d 4.01 .
9 Cr 8d 37 C 4c 2.46 .
9 Cr 8d 38 C 4c 5.61 .
9 Cr 8d 39 C 4c 2.07 .
9 Cr 8d 40 C 4c 5.75 .
10 Cr 8d 11 Cr 8d 6.09 .
10 Cr 8d 12 Cr 8d 4.17 .
10 Cr 8d 13 Cr 8d 6.95 .
10 Cr 8d 14 Cr 8d 2.49 .
10 Cr 8d 15 Cr 8d 5.94 .
10 Cr 8d 16 Cr 8d 2.54 .
10 Cr 8d 17 Cr 4c 6.13 .
10 Cr 8d 18 Cr 4c 2.54 .
10 Cr 8d 19 Cr 4c 4.92 .
10 Cr 8d 20 Cr 4c 2.66 .
10 Cr 8d 21 Cr 4c 4.14 .
10 Cr 8d 22 Cr 4c 4.41 .
10 Cr 8d 23 Cr 4c 2.54 .
10 Cr 8d 24 Cr 4c 4.17 .
10 Cr 8d 25 Cr 4c 4.97 .
10 Cr 8d 26 Cr 4c 2.68 .
10 Cr 8d 27 Cr 4c 5.00 .
10 Cr 8d 28 Cr 4c 2.59 .
10 Cr 8d 29 C 8d 4.87 .
10 Cr 8d 30 C 8d 2.07 .
10 Cr 8d 31 C 8d 4.64 .
10 Cr 8d 32 C 8d 4.00 .
10 Cr 8d 33 C 8d 5.61 .
10 Cr 8d 34 C 8d 2.45 .
10 Cr 8d 35 C 8d 4.01 .
10 Cr 8d 36 C 8d 3.45 .
10 Cr 8d 37 C 4c 5.61 .
10 Cr 8d 38 C 4c 2.46 .
10 Cr 8d 39 C 4c 5.75 .
10 Cr 8d 40 C 4c 2.07 .
11 Cr 8d 12 Cr 8d 6.46 .
11 Cr 8d 13 Cr 8d 2.54 .
11 Cr 8d 14 Cr 8d 5.94 .
11 Cr 8d 15 Cr 8d 2.49 .
11 Cr 8d 16 Cr 8d 6.95 .
11 Cr 8d 17 Cr 4c 2.66 .
11 Cr 8d 18 Cr 4c 4.92 .
11 Cr 8d 19 Cr 4c 2.54 .
11 Cr 8d 20 Cr 4c 6.13 .
11 Cr 8d 21 Cr 4c 4.17 .
11 Cr 8d 22 Cr 4c 2.54 .
11 Cr 8d 23 Cr 4c 4.41 .
11 Cr 8d 24 Cr 4c 4.14 .
11 Cr 8d 25 Cr 4c 2.59 .
11 Cr 8d 26 Cr 4c 5.00 .
11 Cr 8d 27 Cr 4c 2.68 .
11 Cr 8d 28 Cr 4c 4.97 .
11 Cr 8d 29 C 8d 4.00 .
11 Cr 8d 30 C 8d 4.64 .
11 Cr 8d 31 C 8d 2.07 .
11 Cr 8d 32 C 8d 4.87 .
11 Cr 8d 33 C 8d 3.45 .
11 Cr 8d 34 C 8d 4.01 .
11 Cr 8d 35 C 8d 2.45 .
11 Cr 8d 36 C 8d 5.61 .
11 Cr 8d 37 C 4c 2.07 .
11 Cr 8d 38 C 4c 5.75 .
11 Cr 8d 39 C 4c 2.46 .
11 Cr 8d 40 C 4c 5.61 .
12 Cr 8d 13 Cr 8d 5.94 .
12 Cr 8d 14 Cr 8d 2.54 .
12 Cr 8d 15 Cr 8d 6.95 .
12 Cr 8d 16 Cr 8d 2.49 .
12 Cr 8d 17 Cr 4c 4.92 .
12 Cr 8d 18 Cr 4c 2.66 .
12 Cr 8d 19 Cr 4c 6.13 .
12 Cr 8d 20 Cr 4c 2.54 .
12 Cr 8d 21 Cr 4c 2.54 .
12 Cr 8d 22 Cr 4c 4.17 .
12 Cr 8d 23 Cr 4c 4.14 .
12 Cr 8d 24 Cr 4c 4.41 .
12 Cr 8d 25 Cr 4c 5.00 .
12 Cr 8d 26 Cr 4c 2.59 .
12 Cr 8d 27 Cr 4c 4.97 .
12 Cr 8d 28 Cr 4c 2.68 .
12 Cr 8d 29 C 8d 4.64 .
12 Cr 8d 30 C 8d 4.00 .
12 Cr 8d 31 C 8d 4.87 .
12 Cr 8d 32 C 8d 2.07 .
12 Cr 8d 33 C 8d 4.01 .
12 Cr 8d 34 C 8d 3.45 .
12 Cr 8d 35 C 8d 5.61 .
12 Cr 8d 36 C 8d 2.45 .
12 Cr 8d 37 C 4c 5.75 .
12 Cr 8d 38 C 4c 2.07 .
12 Cr 8d 39 C 4c 5.61 .
12 Cr 8d 40 C 4c 2.46 .
13 Cr 8d 14 Cr 8d 6.46 .
13 Cr 8d 15 Cr 8d 4.17 .
13 Cr 8d 16 Cr 8d 6.09 .
13 Cr 8d 17 Cr 4c 2.66 .
13 Cr 8d 18 Cr 4c 4.92 .
13 Cr 8d 19 Cr 4c 2.54 .
13 Cr 8d 20 Cr 4c 6.13 .
13 Cr 8d 21 Cr 4c 4.17 .
13 Cr 8d 22 Cr 4c 2.54 .
13 Cr 8d 23 Cr 4c 4.41 .
13 Cr 8d 24 Cr 4c 4.14 .
13 Cr 8d 25 Cr 4c 2.59 .
13 Cr 8d 26 Cr 4c 5.00 .
13 Cr 8d 27 Cr 4c 2.68 .
13 Cr 8d 28 Cr 4c 4.97 .
13 Cr 8d 29 C 8d 2.45 .
13 Cr 8d 30 C 8d 5.61 .
13 Cr 8d 31 C 8d 3.45 .
13 Cr 8d 32 C 8d 4.01 .
13 Cr 8d 33 C 8d 2.07 .
13 Cr 8d 34 C 8d 4.87 .
13 Cr 8d 35 C 8d 4.00 .
13 Cr 8d 36 C 8d 4.64 .
13 Cr 8d 37 C 4c 2.07 .
13 Cr 8d 38 C 4c 5.75 .
13 Cr 8d 39 C 4c 2.46 .
13 Cr 8d 40 C 4c 5.61 .
14 Cr 8d 15 Cr 8d 6.09 .
14 Cr 8d 16 Cr 8d 4.17 .
14 Cr 8d 17 Cr 4c 4.92 .
14 Cr 8d 18 Cr 4c 2.66 .
14 Cr 8d 19 Cr 4c 6.13 .
14 Cr 8d 20 Cr 4c 2.54 .
14 Cr 8d 21 Cr 4c 2.54 .
14 Cr 8d 22 Cr 4c 4.17 .
14 Cr 8d 23 Cr 4c 4.14 .
14 Cr 8d 24 Cr 4c 4.41 .
14 Cr 8d 25 Cr 4c 5.00 .
14 Cr 8d 26 Cr 4c 2.59 .
14 Cr 8d 27 Cr 4c 4.97 .
14 Cr 8d 28 Cr 4c 2.68 .
14 Cr 8d 29 C 8d 5.61 .
14 Cr 8d 30 C 8d 2.45 .
14 Cr 8d 31 C 8d 4.01 .
14 Cr 8d 32 C 8d 3.45 .
14 Cr 8d 33 C 8d 4.87 .
14 Cr 8d 34 C 8d 2.07 .
14 Cr 8d 35 C 8d 4.64 .
14 Cr 8d 36 C 8d 4.00 .
14 Cr 8d 37 C 4c 5.75 .
14 Cr 8d 38 C 4c 2.07 .
14 Cr 8d 39 C 4c 5.61 .
14 Cr 8d 40 C 4c 2.46 .
15 Cr 8d 16 Cr 8d 6.46 .
15 Cr 8d 17 Cr 4c 2.54 .
15 Cr 8d 18 Cr 4c 6.13 .
15 Cr 8d 19 Cr 4c 2.66 .
15 Cr 8d 20 Cr 4c 4.92 .
15 Cr 8d 21 Cr 4c 4.41 .
15 Cr 8d 22 Cr 4c 4.14 .
15 Cr 8d 23 Cr 4c 4.17 .
15 Cr 8d 24 Cr 4c 2.54 .
15 Cr 8d 25 Cr 4c 2.68 .
15 Cr 8d 26 Cr 4c 4.97 .
15 Cr 8d 27 Cr 4c 2.59 .
15 Cr 8d 28 Cr 4c 5.00 .
15 Cr 8d 29 C 8d 3.45 .
15 Cr 8d 30 C 8d 4.01 .
15 Cr 8d 31 C 8d 2.45 .
15 Cr 8d 32 C 8d 5.61 .
15 Cr 8d 33 C 8d 4.00 .
15 Cr 8d 34 C 8d 4.64 .
15 Cr 8d 35 C 8d 2.07 .
15 Cr 8d 36 C 8d 4.87 .
15 Cr 8d 37 C 4c 2.46 .
15 Cr 8d 38 C 4c 5.61 .
15 Cr 8d 39 C 4c 2.07 .
15 Cr 8d 40 C 4c 5.75 .
16 Cr 8d 17 Cr 4c 6.13 .
16 Cr 8d 18 Cr 4c 2.54 .
16 Cr 8d 19 Cr 4c 4.92 .
16 Cr 8d 20 Cr 4c 2.66 .
16 Cr 8d 21 Cr 4c 4.14 .
16 Cr 8d 22 Cr 4c 4.41 .
16 Cr 8d 23 Cr 4c 2.54 .
16 Cr 8d 24 Cr 4c 4.17 .
16 Cr 8d 25 Cr 4c 4.97 .
16 Cr 8d 26 Cr 4c 2.68 .
16 Cr 8d 27 Cr 4c 5.00 .
16 Cr 8d 28 Cr 4c 2.59 .
16 Cr 8d 29 C 8d 4.01 .
16 Cr 8d 30 C 8d 3.45 .
16 Cr 8d 31 C 8d 5.61 .
16 Cr 8d 32 C 8d 2.45 .
16 Cr 8d 33 C 8d 4.64 .
16 Cr 8d 34 C 8d 4.00 .
16 Cr 8d 35 C 8d 4.87 .
16 Cr 8d 36 C 8d 2.07 .
16 Cr 8d 37 C 4c 5.61 .
16 Cr 8d 38 C 4c 2.46 .
16 Cr 8d 39 C 4c 5.75 .
16 Cr 8d 40 C 4c 2.07 .
17 Cr 4c 18 Cr 4c 4.60 .
17 Cr 4c 19 Cr 4c 4.56 .
17 Cr 4c 20 Cr 4c 6.95 .
17 Cr 4c 21 Cr 4c 2.56 .
17 Cr 4c 22 Cr 4c 2.62 .
17 Cr 4c 23 Cr 4c 6.16 .
17 Cr 4c 24 Cr 4c 4.90 .
17 Cr 4c 25 Cr 4c 2.68 .
17 Cr 4c 26 Cr 4c 5.66 .
17 Cr 4c 27 Cr 4c 3.79 .
17 Cr 4c 28 Cr 4c 4.99 .
17 Cr 4c 29 C 8d 3.72 .
17 Cr 4c 30 C 8d 5.59 .
17 Cr 4c 31 C 8d 2.02 .
17 Cr 4c 32 C 8d 3.69 .
17 Cr 4c 33 C 8d 2.02 .
17 Cr 4c 34 C 8d 3.69 .
17 Cr 4c 35 C 8d 3.72 .
17 Cr 4c 36 C 8d 5.59 .
17 Cr 4c 37 C 4c 1.99 .
17 Cr 4c 38 C 4c 5.92 .
17 Cr 4c 39 C 4c 3.70 .
17 Cr 4c 40 C 4c 5.59 .
18 Cr 4c 19 Cr 4c 6.95 .
18 Cr 4c 20 Cr 4c 4.56 .
18 Cr 4c 21 Cr 4c 2.62 .
18 Cr 4c 22 Cr 4c 2.56 .
18 Cr 4c 23 Cr 4c 4.90 .
18 Cr 4c 24 Cr 4c 6.16 .
18 Cr 4c 25 Cr 4c 5.66 .
18 Cr 4c 26 Cr 4c 2.68 .
18 Cr 4c 27 Cr 4c 4.99 .
18 Cr 4c 28 Cr 4c 3.79 .
18 Cr 4c 29 C 8d 5.59 .
18 Cr 4c 30 C 8d 3.72 .
18 Cr 4c 31 C 8d 3.69 .
18 Cr 4c 32 C 8d 2.02 .
18 Cr 4c 33 C 8d 3.69 .
18 Cr 4c 34 C 8d 2.02 .
18 Cr 4c 35 C 8d 5.59 .
18 Cr 4c 36 C 8d 3.72 .
18 Cr 4c 37 C 4c 5.92 .
18 Cr 4c 38 C 4c 1.99 .
18 Cr 4c 39 C 4c 5.59 .
18 Cr 4c 40 C 4c 3.70 .
19 Cr 4c 20 Cr 4c 4.60 .
19 Cr 4c 21 Cr 4c 6.16 .
19 Cr 4c 22 Cr 4c 4.90 .
19 Cr 4c 23 Cr 4c 2.56 .
19 Cr 4c 24 Cr 4c 2.62 .
19 Cr 4c 25 Cr 4c 3.79 .
19 Cr 4c 26 Cr 4c 4.99 .
19 Cr 4c 27 Cr 4c 2.68 .
19 Cr 4c 28 Cr 4c 5.66 .
19 Cr 4c 29 C 8d 2.02 .
19 Cr 4c 30 C 8d 3.69 .
19 Cr 4c 31 C 8d 3.72 .
19 Cr 4c 32 C 8d 5.59 .
19 Cr 4c 33 C 8d 3.72 .
19 Cr 4c 34 C 8d 5.59 .
19 Cr 4c 35 C 8d 2.02 .
19 Cr 4c 36 C 8d 3.69 .
19 Cr 4c 37 C 4c 3.70 .
19 Cr 4c 38 C 4c 5.59 .
19 Cr 4c 39 C 4c 1.99 .
19 Cr 4c 40 C 4c 5.92 .
20 Cr 4c 21 Cr 4c 4.90 .
20 Cr 4c 22 Cr 4c 6.16 .
20 Cr 4c 23 Cr 4c 2.62 .
20 Cr 4c 24 Cr 4c 2.56 .
20 Cr 4c 25 Cr 4c 4.99 .
20 Cr 4c 26 Cr 4c 3.79 .
20 Cr 4c 27 Cr 4c 5.66 .
20 Cr 4c 28 Cr 4c 2.68 .
20 Cr 4c 29 C 8d 3.69 .
20 Cr 4c 30 C 8d 2.02 .
20 Cr 4c 31 C 8d 5.59 .
20 Cr 4c 32 C 8d 3.72 .
20 Cr 4c 33 C 8d 5.59 .
20 Cr 4c 34 C 8d 3.72 .
20 Cr 4c 35 C 8d 3.69 .
20 Cr 4c 36 C 8d 2.02 .
20 Cr 4c 37 C 4c 5.59 .
20 Cr 4c 38 C 4c 3.70 .
20 Cr 4c 39 C 4c 5.92 .
20 Cr 4c 40 C 4c 1.99 .
21 Cr 4c 22 Cr 4c 2.51 .
21 Cr 4c 23 Cr 4c 6.40 .
21 Cr 4c 24 Cr 4c 6.95 .
21 Cr 4c 25 Cr 4c 5.15 .
21 Cr 4c 26 Cr 4c 4.23 .
21 Cr 4c 27 Cr 4c 4.25 .
21 Cr 4c 28 Cr 4c 3.71 .
21 Cr 4c 29 C 8d 5.91 .
21 Cr 4c 30 C 8d 4.87 .
21 Cr 4c 31 C 8d 2.45 .
21 Cr 4c 32 C 8d 2.07 .
21 Cr 4c 33 C 8d 2.45 .
21 Cr 4c 34 C 8d 2.07 .
21 Cr 4c 35 C 8d 5.91 .
21 Cr 4c 36 C 8d 4.87 .
21 Cr 4c 37 C 4c 4.43 .
21 Cr 4c 38 C 4c 3.45 .
21 Cr 4c 39 C 4c 4.65 .
21 Cr 4c 40 C 4c 3.98 .
22 Cr 4c 23 Cr 4c 6.95 .
22 Cr 4c 24 Cr 4c 6.40 .
22 Cr 4c 25 Cr 4c 4.23 .
22 Cr 4c 26 Cr 4c 5.15 .
22 Cr 4c 27 Cr 4c 3.71 .
22 Cr 4c 28 Cr 4c 4.25 .
22 Cr 4c 29 C 8d 4.87 .
22 Cr 4c 30 C 8d 5.91 .
22 Cr 4c 31 C 8d 2.07 .
22 Cr 4c 32 C 8d 2.45 .
22 Cr 4c 33 C 8d 2.07 .
22 Cr 4c 34 C 8d 2.45 .
22 Cr 4c 35 C 8d 4.87 .
22 Cr 4c 36 C 8d 5.91 .
22 Cr 4c 37 C 4c 3.45 .
22 Cr 4c 38 C 4c 4.43 .
22 Cr 4c 39 C 4c 3.98 .
22 Cr 4c 40 C 4c 4.65 .
23 Cr 4c 24 Cr 4c 2.51 .
23 Cr 4c 25 Cr 4c 4.25 .
23 Cr 4c 26 Cr 4c 3.71 .
23 Cr 4c 27 Cr 4c 5.15 .
23 Cr 4c 28 Cr 4c 4.23 .
23 Cr 4c 29 C 8d 2.45 .
23 Cr 4c 30 C 8d 2.07 .
23 Cr 4c 31 C 8d 5.91 .
23 Cr 4c 32 C 8d 4.87 .
23 Cr 4c 33 C 8d 5.91 .
23 Cr 4c 34 C 8d 4.87 .
23 Cr 4c 35 C 8d 2.45 .
23 Cr 4c 36 C 8d 2.07 .
23 Cr 4c 37 C 4c 4.65 .
23 Cr 4c 38 C 4c 3.98 .
23 Cr 4c 39 C 4c 4.43 .
23 Cr 4c 40 C 4c 3.45 .
24 Cr 4c 25 Cr 4c 3.71 .
24 Cr 4c 26 Cr 4c 4.25 .
24 Cr 4c 27 Cr 4c 4.23 .
24 Cr 4c 28 Cr 4c 5.15 .
24 Cr 4c 29 C 8d 2.07 .
24 Cr 4c 30 C 8d 2.45 .
24 Cr 4c 31 C 8d 4.87 .
24 Cr 4c 32 C 8d 5.91 .
24 Cr 4c 33 C 8d 4.87 .
24 Cr 4c 34 C 8d 5.91 .
24 Cr 4c 35 C 8d 2.07 .
24 Cr 4c 36 C 8d 2.45 .
24 Cr 4c 37 C 4c 3.98 .
24 Cr 4c 38 C 4c 4.65 .
24 Cr 4c 39 C 4c 3.45 .
24 Cr 4c 40 C 4c 4.43 .
25 Cr 4c 26 Cr 4c 3.73 .
25 Cr 4c 27 Cr 4c 4.65 .
25 Cr 4c 28 Cr 4c 7.16 .
25 Cr 4c 29 C 8d 2.04 .
25 Cr 4c 30 C 8d 3.76 .
25 Cr 4c 31 C 8d 3.72 .
25 Cr 4c 32 C 8d 6.24 .
25 Cr 4c 33 C 8d 3.72 .
25 Cr 4c 34 C 8d 6.24 .
25 Cr 4c 35 C 8d 2.04 .
25 Cr 4c 36 C 8d 3.76 .
25 Cr 4c 37 C 4c 1.99 .
25 Cr 4c 38 C 4c 3.76 .
25 Cr 4c 39 C 4c 4.68 .
25 Cr 4c 40 C 4c 6.30 .
26 Cr 4c 27 Cr 4c 7.16 .
26 Cr 4c 28 Cr 4c 4.65 .
26 Cr 4c 29 C 8d 3.76 .
26 Cr 4c 30 C 8d 2.04 .
26 Cr 4c 31 C 8d 6.24 .
26 Cr 4c 32 C 8d 3.72 .
26 Cr 4c 33 C 8d 6.24 .
26 Cr 4c 34 C 8d 3.72 .
26 Cr 4c 35 C 8d 3.76 .
26 Cr 4c 36 C 8d 2.04 .
26 Cr 4c 37 C 4c 3.76 .
26 Cr 4c 38 C 4c 1.99 .
26 Cr 4c 39 C 4c 6.30 .
26 Cr 4c 40 C 4c 4.68 .
27 Cr 4c 28 Cr 4c 3.73 .
27 Cr 4c 29 C 8d 3.72 .
27 Cr 4c 30 C 8d 6.24 .
27 Cr 4c 31 C 8d 2.04 .
27 Cr 4c 32 C 8d 3.76 .
27 Cr 4c 33 C 8d 2.04 .
27 Cr 4c 34 C 8d 3.76 .
27 Cr 4c 35 C 8d 3.72 .
27 Cr 4c 36 C 8d 6.24 .
27 Cr 4c 37 C 4c 4.68 .
27 Cr 4c 38 C 4c 6.30 .
27 Cr 4c 39 C 4c 1.99 .
27 Cr 4c 40 C 4c 3.76 .
28 Cr 4c 29 C 8d 6.24 .
28 Cr 4c 30 C 8d 3.72 .
28 Cr 4c 31 C 8d 3.76 .
28 Cr 4c 32 C 8d 2.04 .
28 Cr 4c 33 C 8d 3.76 .
28 Cr 4c 34 C 8d 2.04 .
28 Cr 4c 35 C 8d 6.24 .
28 Cr 4c 36 C 8d 3.72 .
28 Cr 4c 37 C 4c 6.30 .
28 Cr 4c 38 C 4c 4.68 .
28 Cr 4c 39 C 4c 3.76 .
28 Cr 4c 40 C 4c 1.99 .
29 C 8d 30 C 8d 4.39 .
29 C 8d 31 C 8d 5.12 .
29 C 8d 32 C 8d 6.35 .
29 C 8d 33 C 8d 3.79 .
29 C 8d 34 C 8d 7.22 .
29 C 8d 35 C 8d 3.01 .
29 C 8d 36 C 8d 3.20 .
29 C 8d 37 C 4c 3.19 .
29 C 8d 38 C 4c 3.92 .
29 C 8d 39 C 4c 3.61 .
29 C 8d 40 C 4c 5.13 .
30 C 8d 31 C 8d 6.35 .
30 C 8d 32 C 8d 5.12 .
30 C 8d 33 C 8d 7.22 .
30 C 8d 34 C 8d 3.79 .
30 C 8d 35 C 8d 3.20 .
30 C 8d 36 C 8d 3.01 .
30 C 8d 37 C 4c 3.92 .
30 C 8d 38 C 4c 3.19 .
30 C 8d 39 C 4c 5.13 .
30 C 8d 40 C 4c 3.61 .
31 C 8d 32 C 8d 4.39 .
31 C 8d 33 C 8d 3.01 .
31 C 8d 34 C 8d 3.20 .
31 C 8d 35 C 8d 3.79 .
31 C 8d 36 C 8d 7.22 .
31 C 8d 37 C 4c 3.61 .
31 C 8d 38 C 4c 5.13 .
31 C 8d 39 C 4c 3.19 .
31 C 8d 40 C 4c 3.92 .
32 C 8d 33 C 8d 3.20 .
32 C 8d 34 C 8d 3.01 .
32 C 8d 35 C 8d 7.22 .
32 C 8d 36 C 8d 3.79 .
32 C 8d 37 C 4c 5.13 .
32 C 8d 38 C 4c 3.61 .
32 C 8d 39 C 4c 3.92 .
32 C 8d 40 C 4c 3.19 .
33 C 8d 34 C 8d 4.39 .
33 C 8d 35 C 8d 5.12 .
33 C 8d 36 C 8d 6.35 .
33 C 8d 37 C 4c 3.61 .
33 C 8d 38 C 4c 5.13 .
33 C 8d 39 C 4c 3.19 .
33 C 8d 40 C 4c 3.92 .
34 C 8d 35 C 8d 6.35 .
34 C 8d 36 C 8d 5.12 .
34 C 8d 37 C 4c 5.13 .
34 C 8d 38 C 4c 3.61 .
34 C 8d 39 C 4c 3.92 .
34 C 8d 40 C 4c 3.19 .
35 C 8d 36 C 8d 4.39 .
35 C 8d 37 C 4c 3.19 .
35 C 8d 38 C 4c 3.92 .
35 C 8d 39 C 4c 3.61 .
35 C 8d 40 C 4c 5.13 .
36 C 8d 37 C 4c 3.92 .
36 C 8d 38 C 4c 3.19 .
36 C 8d 39 C 4c 5.13 .
36 C 8d 40 C 4c 3.61 .
37 C 4c 38 C 4c 5.04 .
37 C 4c 39 C 4c 3.80 .
37 C 4c 40 C 4c 7.22 .
38 C 4c 39 C 4c 7.22 .
38 C 4c 40 C 4c 3.80 .
39 C 4c 40 C 4c 5.04 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-19855
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