Material:

Mn3Cr3P2

ID:

MMD-2907

Explore database:

Compounds with the same formula: Mn3Cr3P2 (1 entry found)
Compounds with the same elements: Mn-Cr-P (3 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

monoclinic

Space group number

5

Hermann-Mauguin

C2

Hall

C 2y

Point group

2

Structure data:

Normalized formula

Mn3Cr3P2

The number of formula units per unit cell

4

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

12.7282

b (Å)

4.4269

c (Å)

8.9961

α (deg.)

90.000

β (deg.)

134.791

γ (deg.)

90.000

Volume (Å3)

359.738

Density (g/cm3)

7.067

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-368.4 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Mn3Cr3P2

1 entry found

Compounds with the same elements: Mn-Cr-P

3 entries found

Binary compounds in Mn-Cr system

1 entry found

Binary compounds in Mn-P system

11 entries found

Binary compounds in Cr-P system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.25 μB/cell

Averaged magnetic moment

0.10 μB/atom

Magnetic polarization, Js = μ0Ms

0.11 T (= 87.5 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 Mn 4c 0.669356 0.737027 0.947460 1.04 . .
2 Mn 4c 0.330644 0.737027 0.052540 1.04 . .
3 Mn 4c 0.534597 0.487597 0.390202 0.51 . .
4 Mn 4c 0.465403 0.487597 0.609798 0.51 . .
5 Mn 4c 0.352295 0.009898 0.324639 -0.48 . .
6 Mn 4c 0.647705 0.009898 0.675361 -0.48 . .
7 Mn 4c 0.169356 0.237027 0.947460 1.04 . .
8 Mn 4c 0.830644 0.237027 0.052540 1.04 . .
9 Mn 4c 0.034597 0.987597 0.390202 0.51 . .
10 Mn 4c 0.965403 0.987597 0.609798 0.51 . .
11 Mn 4c 0.852295 0.509898 0.324639 -0.48 . .
12 Mn 4c 0.147705 0.509898 0.675361 -0.48 . .
13 Cr 4c 0.102873 0.232383 0.180121 -0.02 . .
14 Cr 4c 0.897127 0.232383 0.819879 -0.02 . .
15 Cr 4c 0.577543 0.275022 0.972185 -0.09 . .
16 Cr 4c 0.422457 0.275022 0.027815 -0.09 . .
17 Cr 4c 0.222119 0.761094 0.393342 -0.17 . .
18 Cr 4c 0.777881 0.761094 0.606658 -0.17 . .
19 Cr 4c 0.602873 0.732383 0.180121 -0.02 . .
20 Cr 4c 0.397127 0.732383 0.819879 -0.02 . .
21 Cr 4c 0.077543 0.775022 0.972185 -0.09 . .
22 Cr 4c 0.922457 0.775022 0.027815 -0.09 . .
23 Cr 4c 0.722119 0.261094 0.393342 -0.17 . .
24 Cr 4c 0.277881 0.261094 0.606658 -0.17 . .
25 P 4c 0.539441 0.994596 0.334429 -0.00 . .
26 P 4c 0.460559 0.994596 0.665571 -0.00 . .
27 P 4c 0.294357 0.502383 0.246585 -0.01 . .
28 P 4c 0.705643 0.502383 0.753415 -0.01 . .
29 P 4c 0.039441 0.494596 0.334429 -0.00 . .
30 P 4c 0.960559 0.494596 0.665571 -0.00 . .
31 P 4c 0.794357 0.002383 0.246585 -0.01 . .
32 P 4c 0.205643 0.002383 0.753415 -0.01 . .
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 Mn 4c 2 Mn 4c 5.02 .
1 Mn 4c 3 Mn 4c 4.14 .
1 Mn 4c 4 Mn 4c 2.46 .
1 Mn 4c 5 Mn 4c 4.16 .
1 Mn 4c 6 Mn 4c 2.56 .
1 Mn 4c 7 Mn 4c 6.74 .
1 Mn 4c 8 Mn 4c 2.70 .
1 Mn 4c 9 Mn 4c 3.55 .
1 Mn 4c 10 Mn 4c 4.39 .
1 Mn 4c 11 Mn 4c 2.61 .
1 Mn 4c 12 Mn 4c 4.98 .
1 Mn 4c 13 Cr 4c 4.83 .
1 Mn 4c 14 Cr 4c 4.38 .
1 Mn 4c 15 Cr 4c 2.44 .
1 Mn 4c 16 Cr 4c 4.22 .
1 Mn 4c 17 Cr 4c 4.16 .
1 Mn 4c 18 Cr 4c 4.16 .
1 Mn 4c 19 Cr 4c 2.76 .
1 Mn 4c 20 Cr 4c 2.78 .
1 Mn 4c 21 Cr 4c 5.04 .
1 Mn 4c 22 Cr 4c 2.77 .
1 Mn 4c 23 Cr 4c 4.15 .
1 Mn 4c 24 Cr 4c 4.14 .
1 Mn 4c 25 P 4c 4.65 .
1 Mn 4c 26 P 4c 2.30 .
1 Mn 4c 27 P 4c 4.61 .
1 Mn 4c 28 P 4c 2.34 .
1 Mn 4c 29 P 4c 3.51 .
1 Mn 4c 30 P 4c 4.78 .
1 Mn 4c 31 P 4c 2.26 .
1 Mn 4c 32 P 4c 4.97 .
2 Mn 4c 3 Mn 4c 2.46 .
2 Mn 4c 4 Mn 4c 4.14 .
2 Mn 4c 5 Mn 4c 2.56 .
2 Mn 4c 6 Mn 4c 4.16 .
2 Mn 4c 7 Mn 4c 2.70 .
2 Mn 4c 8 Mn 4c 6.74 .
2 Mn 4c 9 Mn 4c 4.39 .
2 Mn 4c 10 Mn 4c 3.55 .
2 Mn 4c 11 Mn 4c 4.98 .
2 Mn 4c 12 Mn 4c 2.61 .
2 Mn 4c 13 Cr 4c 4.38 .
2 Mn 4c 14 Cr 4c 4.83 .
2 Mn 4c 15 Cr 4c 4.22 .
2 Mn 4c 16 Cr 4c 2.44 .
2 Mn 4c 17 Cr 4c 4.16 .
2 Mn 4c 18 Cr 4c 4.16 .
2 Mn 4c 19 Cr 4c 2.78 .
2 Mn 4c 20 Cr 4c 2.76 .
2 Mn 4c 21 Cr 4c 2.77 .
2 Mn 4c 22 Cr 4c 5.04 .
2 Mn 4c 23 Cr 4c 4.14 .
2 Mn 4c 24 Cr 4c 4.15 .
2 Mn 4c 25 P 4c 2.30 .
2 Mn 4c 26 P 4c 4.65 .
2 Mn 4c 27 P 4c 2.34 .
2 Mn 4c 28 P 4c 4.61 .
2 Mn 4c 29 P 4c 4.78 .
2 Mn 4c 30 P 4c 3.51 .
2 Mn 4c 31 P 4c 4.97 .
2 Mn 4c 32 P 4c 2.26 .
3 Mn 4c 4 Mn 4c 2.67 .
3 Mn 4c 5 Mn 4c 2.88 .
3 Mn 4c 6 Mn 4c 2.81 .
3 Mn 4c 7 Mn 4c 3.55 .
3 Mn 4c 8 Mn 4c 4.39 .
3 Mn 4c 9 Mn 4c 6.74 .
3 Mn 4c 10 Mn 4c 4.86 .
3 Mn 4c 11 Mn 4c 4.48 .
3 Mn 4c 12 Mn 4c 4.58 .
3 Mn 4c 13 Cr 4c 4.52 .
3 Mn 4c 14 Cr 4c 3.52 .
3 Mn 4c 15 Cr 4c 4.27 .
3 Mn 4c 16 Cr 4c 2.64 .
3 Mn 4c 17 Cr 4c 4.18 .
3 Mn 4c 18 Cr 4c 2.52 .
3 Mn 4c 19 Cr 4c 2.80 .
3 Mn 4c 20 Cr 4c 4.23 .
3 Mn 4c 21 Cr 4c 4.33 .
3 Mn 4c 22 Cr 4c 4.36 .
3 Mn 4c 23 Cr 4c 2.57 .
3 Mn 4c 24 Cr 4c 4.94 .
3 Mn 4c 25 P 4c 2.25 .
3 Mn 4c 26 P 4c 3.88 .
3 Mn 4c 27 P 4c 2.34 .
3 Mn 4c 28 P 4c 2.32 .
3 Mn 4c 29 P 4c 5.96 .
3 Mn 4c 30 P 4c 4.08 .
3 Mn 4c 31 P 4c 4.82 .
3 Mn 4c 32 P 4c 4.60 .
4 Mn 4c 5 Mn 4c 2.81 .
4 Mn 4c 6 Mn 4c 2.88 .
4 Mn 4c 7 Mn 4c 4.39 .
4 Mn 4c 8 Mn 4c 3.55 .
4 Mn 4c 9 Mn 4c 4.86 .
4 Mn 4c 10 Mn 4c 6.74 .
4 Mn 4c 11 Mn 4c 4.58 .
4 Mn 4c 12 Mn 4c 4.48 .
4 Mn 4c 13 Cr 4c 3.52 .
4 Mn 4c 14 Cr 4c 4.52 .
4 Mn 4c 15 Cr 4c 2.64 .
4 Mn 4c 16 Cr 4c 4.27 .
4 Mn 4c 17 Cr 4c 2.52 .
4 Mn 4c 18 Cr 4c 4.18 .
4 Mn 4c 19 Cr 4c 4.23 .
4 Mn 4c 20 Cr 4c 2.80 .
4 Mn 4c 21 Cr 4c 4.36 .
4 Mn 4c 22 Cr 4c 4.33 .
4 Mn 4c 23 Cr 4c 4.94 .
4 Mn 4c 24 Cr 4c 2.57 .
4 Mn 4c 25 P 4c 3.88 .
4 Mn 4c 26 P 4c 2.25 .
4 Mn 4c 27 P 4c 2.32 .
4 Mn 4c 28 P 4c 2.34 .
4 Mn 4c 29 P 4c 4.08 .
4 Mn 4c 30 P 4c 5.96 .
4 Mn 4c 31 P 4c 4.60 .
4 Mn 4c 32 P 4c 4.82 .
5 Mn 4c 6 Mn 4c 2.72 .
5 Mn 4c 7 Mn 4c 2.61 .
5 Mn 4c 8 Mn 4c 4.98 .
5 Mn 4c 9 Mn 4c 4.48 .
5 Mn 4c 10 Mn 4c 4.58 .
5 Mn 4c 11 Mn 4c 6.74 .
5 Mn 4c 12 Mn 4c 4.94 .
5 Mn 4c 13 Cr 4c 2.63 .
5 Mn 4c 14 Cr 4c 4.25 .
5 Mn 4c 15 Cr 4c 4.47 .
5 Mn 4c 16 Cr 4c 3.56 .
5 Mn 4c 17 Cr 4c 2.40 .
5 Mn 4c 18 Cr 4c 4.20 .
5 Mn 4c 19 Cr 4c 4.38 .
5 Mn 4c 20 Cr 4c 4.25 .
5 Mn 4c 21 Cr 4c 2.78 .
5 Mn 4c 22 Cr 4c 4.19 .
5 Mn 4c 23 Cr 4c 4.44 .
5 Mn 4c 24 Cr 4c 3.46 .
5 Mn 4c 25 P 4c 2.32 .
5 Mn 4c 26 P 4c 2.31 .
5 Mn 4c 27 P 4c 2.25 .
5 Mn 4c 28 P 4c 3.93 .
5 Mn 4c 29 P 4c 4.58 .
5 Mn 4c 30 P 4c 4.79 .
5 Mn 4c 31 P 4c 5.89 .
5 Mn 4c 32 P 4c 4.05 .
6 Mn 4c 7 Mn 4c 4.98 .
6 Mn 4c 8 Mn 4c 2.61 .
6 Mn 4c 9 Mn 4c 4.58 .
6 Mn 4c 10 Mn 4c 4.48 .
6 Mn 4c 11 Mn 4c 4.94 .
6 Mn 4c 12 Mn 4c 6.74 .
6 Mn 4c 13 Cr 4c 4.25 .
6 Mn 4c 14 Cr 4c 2.63 .
6 Mn 4c 15 Cr 4c 3.56 .
6 Mn 4c 16 Cr 4c 4.47 .
6 Mn 4c 17 Cr 4c 4.20 .
6 Mn 4c 18 Cr 4c 2.40 .
6 Mn 4c 19 Cr 4c 4.25 .
6 Mn 4c 20 Cr 4c 4.38 .
6 Mn 4c 21 Cr 4c 4.19 .
6 Mn 4c 22 Cr 4c 2.78 .
6 Mn 4c 23 Cr 4c 3.46 .
6 Mn 4c 24 Cr 4c 4.44 .
6 Mn 4c 25 P 4c 2.31 .
6 Mn 4c 26 P 4c 2.32 .
6 Mn 4c 27 P 4c 3.93 .
6 Mn 4c 28 P 4c 2.25 .
6 Mn 4c 29 P 4c 4.79 .
6 Mn 4c 30 P 4c 4.58 .
6 Mn 4c 31 P 4c 4.05 .
6 Mn 4c 32 P 4c 5.89 .
7 Mn 4c 8 Mn 4c 5.02 .
7 Mn 4c 9 Mn 4c 4.14 .
7 Mn 4c 10 Mn 4c 2.46 .
7 Mn 4c 11 Mn 4c 4.16 .
7 Mn 4c 12 Mn 4c 2.56 .
7 Mn 4c 13 Cr 4c 2.76 .
7 Mn 4c 14 Cr 4c 2.78 .
7 Mn 4c 15 Cr 4c 5.04 .
7 Mn 4c 16 Cr 4c 2.77 .
7 Mn 4c 17 Cr 4c 4.15 .
7 Mn 4c 18 Cr 4c 4.14 .
7 Mn 4c 19 Cr 4c 4.83 .
7 Mn 4c 20 Cr 4c 4.38 .
7 Mn 4c 21 Cr 4c 2.44 .
7 Mn 4c 22 Cr 4c 4.22 .
7 Mn 4c 23 Cr 4c 4.16 .
7 Mn 4c 24 Cr 4c 4.16 .
7 Mn 4c 25 P 4c 3.51 .
7 Mn 4c 26 P 4c 4.78 .
7 Mn 4c 27 P 4c 2.26 .
7 Mn 4c 28 P 4c 4.97 .
7 Mn 4c 29 P 4c 4.65 .
7 Mn 4c 30 P 4c 2.30 .
7 Mn 4c 31 P 4c 4.61 .
7 Mn 4c 32 P 4c 2.34 .
8 Mn 4c 9 Mn 4c 2.46 .
8 Mn 4c 10 Mn 4c 4.14 .
8 Mn 4c 11 Mn 4c 2.56 .
8 Mn 4c 12 Mn 4c 4.16 .
8 Mn 4c 13 Cr 4c 2.78 .
8 Mn 4c 14 Cr 4c 2.76 .
8 Mn 4c 15 Cr 4c 2.77 .
8 Mn 4c 16 Cr 4c 5.04 .
8 Mn 4c 17 Cr 4c 4.14 .
8 Mn 4c 18 Cr 4c 4.15 .
8 Mn 4c 19 Cr 4c 4.38 .
8 Mn 4c 20 Cr 4c 4.83 .
8 Mn 4c 21 Cr 4c 4.22 .
8 Mn 4c 22 Cr 4c 2.44 .
8 Mn 4c 23 Cr 4c 4.16 .
8 Mn 4c 24 Cr 4c 4.16 .
8 Mn 4c 25 P 4c 4.78 .
8 Mn 4c 26 P 4c 3.51 .
8 Mn 4c 27 P 4c 4.97 .
8 Mn 4c 28 P 4c 2.26 .
8 Mn 4c 29 P 4c 2.30 .
8 Mn 4c 30 P 4c 4.65 .
8 Mn 4c 31 P 4c 2.34 .
8 Mn 4c 32 P 4c 4.61 .
9 Mn 4c 10 Mn 4c 2.67 .
9 Mn 4c 11 Mn 4c 2.88 .
9 Mn 4c 12 Mn 4c 2.81 .
9 Mn 4c 13 Cr 4c 2.80 .
9 Mn 4c 14 Cr 4c 4.23 .
9 Mn 4c 15 Cr 4c 4.33 .
9 Mn 4c 16 Cr 4c 4.36 .
9 Mn 4c 17 Cr 4c 2.57 .
9 Mn 4c 18 Cr 4c 4.94 .
9 Mn 4c 19 Cr 4c 4.52 .
9 Mn 4c 20 Cr 4c 3.52 .
9 Mn 4c 21 Cr 4c 4.27 .
9 Mn 4c 22 Cr 4c 2.64 .
9 Mn 4c 23 Cr 4c 4.18 .
9 Mn 4c 24 Cr 4c 2.52 .
9 Mn 4c 25 P 4c 5.96 .
9 Mn 4c 26 P 4c 4.08 .
9 Mn 4c 27 P 4c 4.82 .
9 Mn 4c 28 P 4c 4.60 .
9 Mn 4c 29 P 4c 2.25 .
9 Mn 4c 30 P 4c 3.88 .
9 Mn 4c 31 P 4c 2.34 .
9 Mn 4c 32 P 4c 2.32 .
10 Mn 4c 11 Mn 4c 2.81 .
10 Mn 4c 12 Mn 4c 2.88 .
10 Mn 4c 13 Cr 4c 4.23 .
10 Mn 4c 14 Cr 4c 2.80 .
10 Mn 4c 15 Cr 4c 4.36 .
10 Mn 4c 16 Cr 4c 4.33 .
10 Mn 4c 17 Cr 4c 4.94 .
10 Mn 4c 18 Cr 4c 2.57 .
10 Mn 4c 19 Cr 4c 3.52 .
10 Mn 4c 20 Cr 4c 4.52 .
10 Mn 4c 21 Cr 4c 2.64 .
10 Mn 4c 22 Cr 4c 4.27 .
10 Mn 4c 23 Cr 4c 2.52 .
10 Mn 4c 24 Cr 4c 4.18 .
10 Mn 4c 25 P 4c 4.08 .
10 Mn 4c 26 P 4c 5.96 .
10 Mn 4c 27 P 4c 4.60 .
10 Mn 4c 28 P 4c 4.82 .
10 Mn 4c 29 P 4c 3.88 .
10 Mn 4c 30 P 4c 2.25 .
10 Mn 4c 31 P 4c 2.32 .
10 Mn 4c 32 P 4c 2.34 .
11 Mn 4c 12 Mn 4c 2.72 .
11 Mn 4c 13 Cr 4c 4.38 .
11 Mn 4c 14 Cr 4c 4.25 .
11 Mn 4c 15 Cr 4c 2.78 .
11 Mn 4c 16 Cr 4c 4.19 .
11 Mn 4c 17 Cr 4c 4.44 .
11 Mn 4c 18 Cr 4c 3.46 .
11 Mn 4c 19 Cr 4c 2.63 .
11 Mn 4c 20 Cr 4c 4.25 .
11 Mn 4c 21 Cr 4c 4.47 .
11 Mn 4c 22 Cr 4c 3.56 .
11 Mn 4c 23 Cr 4c 2.40 .
11 Mn 4c 24 Cr 4c 4.20 .
11 Mn 4c 25 P 4c 4.58 .
11 Mn 4c 26 P 4c 4.79 .
11 Mn 4c 27 P 4c 5.89 .
11 Mn 4c 28 P 4c 4.05 .
11 Mn 4c 29 P 4c 2.32 .
11 Mn 4c 30 P 4c 2.31 .
11 Mn 4c 31 P 4c 2.25 .
11 Mn 4c 32 P 4c 3.93 .
12 Mn 4c 13 Cr 4c 4.25 .
12 Mn 4c 14 Cr 4c 4.38 .
12 Mn 4c 15 Cr 4c 4.19 .
12 Mn 4c 16 Cr 4c 2.78 .
12 Mn 4c 17 Cr 4c 3.46 .
12 Mn 4c 18 Cr 4c 4.44 .
12 Mn 4c 19 Cr 4c 4.25 .
12 Mn 4c 20 Cr 4c 2.63 .
12 Mn 4c 21 Cr 4c 3.56 .
12 Mn 4c 22 Cr 4c 4.47 .
12 Mn 4c 23 Cr 4c 4.20 .
12 Mn 4c 24 Cr 4c 2.40 .
12 Mn 4c 25 P 4c 4.79 .
12 Mn 4c 26 P 4c 4.58 .
12 Mn 4c 27 P 4c 4.05 .
12 Mn 4c 28 P 4c 5.89 .
12 Mn 4c 29 P 4c 2.31 .
12 Mn 4c 30 P 4c 2.32 .
12 Mn 4c 31 P 4c 3.93 .
12 Mn 4c 32 P 4c 2.25 .
13 Cr 4c 14 Cr 4c 2.32 .
13 Cr 4c 15 Cr 4c 5.16 .
13 Cr 4c 16 Cr 4c 5.13 .
13 Cr 4c 17 Cr 4c 2.50 .
13 Cr 4c 18 Cr 4c 4.24 .
13 Cr 4c 19 Cr 4c 6.74 .
13 Cr 4c 20 Cr 4c 4.66 .
13 Cr 4c 21 Cr 4c 2.62 .
13 Cr 4c 22 Cr 4c 2.61 .
13 Cr 4c 23 Cr 4c 5.03 .
13 Cr 4c 24 Cr 4c 2.77 .
13 Cr 4c 25 P 4c 4.80 .
13 Cr 4c 26 P 4c 3.59 .
13 Cr 4c 27 P 4c 2.38 .
13 Cr 4c 28 P 4c 3.79 .
13 Cr 4c 29 P 4c 2.35 .
13 Cr 4c 30 P 4c 3.77 .
13 Cr 4c 31 P 4c 4.49 .
13 Cr 4c 32 P 4c 4.45 .
14 Cr 4c 15 Cr 4c 5.13 .
14 Cr 4c 16 Cr 4c 5.16 .
14 Cr 4c 17 Cr 4c 4.24 .
14 Cr 4c 18 Cr 4c 2.50 .
14 Cr 4c 19 Cr 4c 4.66 .
14 Cr 4c 20 Cr 4c 6.74 .
14 Cr 4c 21 Cr 4c 2.61 .
14 Cr 4c 22 Cr 4c 2.62 .
14 Cr 4c 23 Cr 4c 2.77 .
14 Cr 4c 24 Cr 4c 5.03 .
14 Cr 4c 25 P 4c 3.59 .
14 Cr 4c 26 P 4c 4.80 .
14 Cr 4c 27 P 4c 3.79 .
14 Cr 4c 28 P 4c 2.38 .
14 Cr 4c 29 P 4c 3.77 .
14 Cr 4c 30 P 4c 2.35 .
14 Cr 4c 31 P 4c 4.45 .
14 Cr 4c 32 P 4c 4.49 .
15 Cr 4c 16 Cr 4c 2.35 .
15 Cr 4c 17 Cr 4c 4.36 .
15 Cr 4c 18 Cr 4c 4.82 .
15 Cr 4c 19 Cr 4c 2.62 .
15 Cr 4c 20 Cr 4c 2.61 .
15 Cr 4c 21 Cr 4c 6.74 .
15 Cr 4c 22 Cr 4c 4.62 .
15 Cr 4c 23 Cr 4c 2.81 .
15 Cr 4c 24 Cr 4c 2.77 .
15 Cr 4c 25 P 4c 3.82 .
15 Cr 4c 26 P 4c 2.36 .
15 Cr 4c 27 P 4c 4.84 .
15 Cr 4c 28 P 4c 3.47 .
15 Cr 4c 29 P 4c 4.37 .
15 Cr 4c 30 P 4c 4.56 .
15 Cr 4c 31 P 4c 2.36 .
15 Cr 4c 32 P 4c 3.82 .
16 Cr 4c 17 Cr 4c 4.82 .
16 Cr 4c 18 Cr 4c 4.36 .
16 Cr 4c 19 Cr 4c 2.61 .
16 Cr 4c 20 Cr 4c 2.62 .
16 Cr 4c 21 Cr 4c 4.62 .
16 Cr 4c 22 Cr 4c 6.74 .
16 Cr 4c 23 Cr 4c 2.77 .
16 Cr 4c 24 Cr 4c 2.81 .
16 Cr 4c 25 P 4c 2.36 .
16 Cr 4c 26 P 4c 3.82 .
16 Cr 4c 27 P 4c 3.47 .
16 Cr 4c 28 P 4c 4.84 .
16 Cr 4c 29 P 4c 4.56 .
16 Cr 4c 30 P 4c 4.37 .
16 Cr 4c 31 P 4c 3.82 .
16 Cr 4c 32 P 4c 2.36 .
17 Cr 4c 18 Cr 4c 5.07 .
17 Cr 4c 19 Cr 4c 5.03 .
17 Cr 4c 20 Cr 4c 2.77 .
17 Cr 4c 21 Cr 4c 2.81 .
17 Cr 4c 22 Cr 4c 2.77 .
17 Cr 4c 23 Cr 4c 6.74 .
17 Cr 4c 24 Cr 4c 2.68 .
17 Cr 4c 25 P 4c 4.55 .
17 Cr 4c 26 P 4c 2.41 .
17 Cr 4c 27 P 4c 2.37 .
17 Cr 4c 28 P 4c 4.65 .
17 Cr 4c 29 P 4c 2.31 .
17 Cr 4c 30 P 4c 4.96 .
17 Cr 4c 31 P 4c 4.73 .
17 Cr 4c 32 P 4c 3.55 .
18 Cr 4c 19 Cr 4c 2.77 .
18 Cr 4c 20 Cr 4c 5.03 .
18 Cr 4c 21 Cr 4c 2.77 .
18 Cr 4c 22 Cr 4c 2.81 .
18 Cr 4c 23 Cr 4c 2.68 .
18 Cr 4c 24 Cr 4c 6.74 .
18 Cr 4c 25 P 4c 2.41 .
18 Cr 4c 26 P 4c 4.55 .
18 Cr 4c 27 P 4c 4.65 .
18 Cr 4c 28 P 4c 2.37 .
18 Cr 4c 29 P 4c 4.96 .
18 Cr 4c 30 P 4c 2.31 .
18 Cr 4c 31 P 4c 3.55 .
18 Cr 4c 32 P 4c 4.73 .
19 Cr 4c 20 Cr 4c 2.32 .
19 Cr 4c 21 Cr 4c 5.16 .
19 Cr 4c 22 Cr 4c 5.13 .
19 Cr 4c 23 Cr 4c 2.50 .
19 Cr 4c 24 Cr 4c 4.24 .
19 Cr 4c 25 P 4c 2.35 .
19 Cr 4c 26 P 4c 3.77 .
19 Cr 4c 27 P 4c 4.49 .
19 Cr 4c 28 P 4c 4.45 .
19 Cr 4c 29 P 4c 4.80 .
19 Cr 4c 30 P 4c 3.59 .
19 Cr 4c 31 P 4c 2.38 .
19 Cr 4c 32 P 4c 3.79 .
20 Cr 4c 21 Cr 4c 5.13 .
20 Cr 4c 22 Cr 4c 5.16 .
20 Cr 4c 23 Cr 4c 4.24 .
20 Cr 4c 24 Cr 4c 2.50 .
20 Cr 4c 25 P 4c 3.77 .
20 Cr 4c 26 P 4c 2.35 .
20 Cr 4c 27 P 4c 4.45 .
20 Cr 4c 28 P 4c 4.49 .
20 Cr 4c 29 P 4c 3.59 .
20 Cr 4c 30 P 4c 4.80 .
20 Cr 4c 31 P 4c 3.79 .
20 Cr 4c 32 P 4c 2.38 .
21 Cr 4c 22 Cr 4c 2.35 .
21 Cr 4c 23 Cr 4c 4.36 .
21 Cr 4c 24 Cr 4c 4.82 .
21 Cr 4c 25 P 4c 4.37 .
21 Cr 4c 26 P 4c 4.56 .
21 Cr 4c 27 P 4c 2.36 .
21 Cr 4c 28 P 4c 3.82 .
21 Cr 4c 29 P 4c 3.82 .
21 Cr 4c 30 P 4c 2.36 .
21 Cr 4c 31 P 4c 4.84 .
21 Cr 4c 32 P 4c 3.47 .
22 Cr 4c 23 Cr 4c 4.82 .
22 Cr 4c 24 Cr 4c 4.36 .
22 Cr 4c 25 P 4c 4.56 .
22 Cr 4c 26 P 4c 4.37 .
22 Cr 4c 27 P 4c 3.82 .
22 Cr 4c 28 P 4c 2.36 .
22 Cr 4c 29 P 4c 2.36 .
22 Cr 4c 30 P 4c 3.82 .
22 Cr 4c 31 P 4c 3.47 .
22 Cr 4c 32 P 4c 4.84 .
23 Cr 4c 24 Cr 4c 5.07 .
23 Cr 4c 25 P 4c 2.31 .
23 Cr 4c 26 P 4c 4.96 .
23 Cr 4c 27 P 4c 4.73 .
23 Cr 4c 28 P 4c 3.55 .
23 Cr 4c 29 P 4c 4.55 .
23 Cr 4c 30 P 4c 2.41 .
23 Cr 4c 31 P 4c 2.37 .
23 Cr 4c 32 P 4c 4.65 .
24 Cr 4c 25 P 4c 4.96 .
24 Cr 4c 26 P 4c 2.31 .
24 Cr 4c 27 P 4c 3.55 .
24 Cr 4c 28 P 4c 4.73 .
24 Cr 4c 29 P 4c 2.41 .
24 Cr 4c 30 P 4c 4.55 .
24 Cr 4c 31 P 4c 4.65 .
24 Cr 4c 32 P 4c 2.37 .
25 P 4c 26 P 4c 3.75 .
25 P 4c 27 P 4c 3.41 .
25 P 4c 28 P 4c 3.49 .
25 P 4c 29 P 4c 6.74 .
25 P 4c 30 P 4c 4.47 .
25 P 4c 31 P 4c 3.84 .
25 P 4c 32 P 4c 3.75 .
26 P 4c 27 P 4c 3.49 .
26 P 4c 28 P 4c 3.41 .
26 P 4c 29 P 4c 4.47 .
26 P 4c 30 P 4c 6.74 .
26 P 4c 31 P 4c 3.75 .
26 P 4c 32 P 4c 3.84 .
27 P 4c 28 P 4c 3.82 .
27 P 4c 29 P 4c 3.84 .
27 P 4c 30 P 4c 3.75 .
27 P 4c 31 P 4c 6.74 .
27 P 4c 32 P 4c 4.34 .
28 P 4c 29 P 4c 3.75 .
28 P 4c 30 P 4c 3.84 .
28 P 4c 31 P 4c 4.34 .
28 P 4c 32 P 4c 6.74 .
29 P 4c 30 P 4c 3.75 .
29 P 4c 31 P 4c 3.41 .
29 P 4c 32 P 4c 3.49 .
30 P 4c 31 P 4c 3.49 .
30 P 4c 32 P 4c 3.41 .
31 P 4c 32 P 4c 3.82 .
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-1221876
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