Material:

Mn7C3

ID:

MMD-971

Explore database:

Compounds with the same formula: Mn7C3 (1 entry found)
Compounds with the same elements: Mn-C (4 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

Mn7C3

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)

4.4485

b (Å)

6.8086

c (Å)

11.7436

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

355.697

Density (g/cm3)

7.854

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-100.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Mn7C3

1 entry found

Compounds with the same elements: Mn-C

4 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.35 μB/cell

Averaged magnetic moment

0.01 μB/atom

Magnetic polarization, Js = μ0Ms

0.01 T (= 8.0 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 Mn 8d 0.942608 0.934949 0.191719 0.19 . .
2 Mn 8d 0.442608 0.565051 0.308281 0.20 . .
3 Mn 8d 0.057392 0.434949 0.808281 0.19 . .
4 Mn 8d 0.557392 0.065051 0.691719 0.20 . .
5 Mn 8d 0.272299 0.250000 0.200550 -0.09 . .
6 Mn 8d 0.772299 0.250000 0.299450 -0.13 . .
7 Mn 8d 0.727701 0.750000 0.799450 -0.09 . .
8 Mn 8d 0.227701 0.750000 0.700550 -0.13 . .
9 Mn 4c 0.270614 0.250000 0.411962 0.00 . .
10 Mn 4c 0.770614 0.250000 0.088038 -0.02 . .
11 Mn 4c 0.729386 0.750000 0.588038 0.00 . .
12 Mn 4c 0.229386 0.750000 0.911962 -0.02 . .
13 Mn 4c 0.070648 0.250000 0.627930 -0.26 . .
14 Mn 4c 0.570648 0.250000 0.872070 -0.26 . .
15 Mn 4c 0.929352 0.750000 0.372070 -0.26 . .
16 Mn 4c 0.429352 0.750000 0.127930 -0.26 . .
17 Mn 4c 0.442608 0.934949 0.308281 0.20 . .
18 Mn 4c 0.942608 0.565051 0.191719 0.19 . .
19 Mn 4c 0.557392 0.434949 0.691719 0.20 . .
20 Mn 4c 0.057392 0.065051 0.808281 0.19 . .
21 Mn 8d 0.749173 0.068049 0.482294 0.04 . .
22 Mn 8d 0.249173 0.431951 0.017706 0.04 . .
23 Mn 8d 0.250827 0.568049 0.517706 0.04 . .
24 Mn 8d 0.750827 0.931951 0.982294 0.04 . .
25 Mn 8d 0.250827 0.931951 0.517706 0.04 . .
26 Mn 8d 0.750827 0.568049 0.982294 0.04 . .
27 Mn 8d 0.749173 0.431951 0.482294 0.04 . .
28 Mn 8d 0.249173 0.068049 0.017706 0.04 . .
29 C 4c 0.032670 0.750000 0.062010 -0.00 . .
30 C 4c 0.532670 0.750000 0.437990 -0.00 . .
31 C 4c 0.967330 0.250000 0.937990 -0.00 . .
32 C 4c 0.467330 0.250000 0.562010 -0.00 . .
33 C 8d 0.537777 0.028993 0.149337 -0.00 . .
34 C 8d 0.037777 0.471007 0.350663 0.00 . .
35 C 8d 0.462223 0.528993 0.850663 -0.00 . .
36 C 8d 0.962223 0.971007 0.649337 0.00 . .
37 C 8d 0.462223 0.971007 0.850663 -0.00 . .
38 C 8d 0.962223 0.528993 0.649337 0.00 . .
39 C 8d 0.537777 0.471007 0.149337 -0.00 . .
40 C 8d 0.037777 0.028993 0.350663 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 Mn 8d 2 Mn 8d 3.63 .
1 Mn 8d 3 Mn 8d 5.67 .
1 Mn 8d 4 Mn 8d 6.18 .
1 Mn 8d 5 Mn 8d 2.60 .
1 Mn 8d 6 Mn 8d 2.60 .
1 Mn 8d 7 Mn 8d 4.87 .
1 Mn 8d 8 Mn 8d 6.04 .
1 Mn 8d 9 Mn 4c 3.66 .
1 Mn 8d 10 Mn 4c 2.58 .
1 Mn 8d 11 Mn 4c 4.91 .
1 Mn 8d 12 Mn 4c 3.74 .
1 Mn 8d 13 Mn 4c 5.58 .
1 Mn 8d 14 Mn 4c 4.63 .
1 Mn 8d 15 Mn 4c 2.46 .
1 Mn 8d 16 Mn 4c 2.61 .
1 Mn 8d 17 Mn 4c 2.61 .
1 Mn 8d 18 Mn 4c 2.52 .
1 Mn 8d 19 Mn 4c 7.00 .
1 Mn 8d 20 Mn 4c 4.62 .
1 Mn 8d 21 Mn 8d 3.63 .
1 Mn 8d 22 Mn 8d 4.18 .
1 Mn 8d 23 Mn 8d 4.77 .
1 Mn 8d 24 Mn 8d 2.60 .
1 Mn 8d 25 Mn 8d 4.07 .
1 Mn 8d 26 Mn 8d 3.61 .
1 Mn 8d 27 Mn 8d 4.88 .
1 Mn 8d 28 Mn 8d 2.62 .
1 Mn 8d 29 C 4c 2.02 .
1 Mn 8d 30 C 4c 3.64 .
1 Mn 8d 31 C 4c 3.67 .
1 Mn 8d 32 C 4c 5.29 .
1 Mn 8d 33 C 8d 1.98 .
1 Mn 8d 34 C 8d 3.69 .
1 Mn 8d 35 C 8d 5.31 .
1 Mn 8d 36 C 8d 5.38 .
1 Mn 8d 37 C 8d 4.55 .
1 Mn 8d 38 C 8d 6.04 .
1 Mn 8d 39 C 8d 3.67 .
1 Mn 8d 40 C 8d 2.02 .
2 Mn 8d 3 Mn 8d 6.18 .
2 Mn 8d 4 Mn 8d 5.67 .
2 Mn 8d 5 Mn 8d 2.60 .
2 Mn 8d 6 Mn 8d 2.60 .
2 Mn 8d 7 Mn 8d 6.04 .
2 Mn 8d 8 Mn 8d 4.87 .
2 Mn 8d 9 Mn 4c 2.58 .
2 Mn 8d 10 Mn 4c 3.66 .
2 Mn 8d 11 Mn 4c 3.74 .
2 Mn 8d 12 Mn 4c 4.91 .
2 Mn 8d 13 Mn 4c 4.63 .
2 Mn 8d 14 Mn 4c 5.58 .
2 Mn 8d 15 Mn 4c 2.61 .
2 Mn 8d 16 Mn 4c 2.46 .
2 Mn 8d 17 Mn 4c 2.52 .
2 Mn 8d 18 Mn 4c 2.61 .
2 Mn 8d 19 Mn 4c 4.62 .
2 Mn 8d 20 Mn 4c 7.00 .
2 Mn 8d 21 Mn 8d 4.18 .
2 Mn 8d 22 Mn 8d 3.63 .
2 Mn 8d 23 Mn 8d 2.60 .
2 Mn 8d 24 Mn 8d 4.77 .
2 Mn 8d 25 Mn 8d 3.61 .
2 Mn 8d 26 Mn 8d 4.07 .
2 Mn 8d 27 Mn 8d 2.62 .
2 Mn 8d 28 Mn 8d 4.88 .
2 Mn 8d 29 C 4c 3.64 .
2 Mn 8d 30 C 4c 2.02 .
2 Mn 8d 31 C 4c 5.29 .
2 Mn 8d 32 C 4c 3.67 .
2 Mn 8d 33 C 8d 3.69 .
2 Mn 8d 34 C 8d 1.98 .
2 Mn 8d 35 C 8d 5.38 .
2 Mn 8d 36 C 8d 5.31 .
2 Mn 8d 37 C 8d 6.04 .
2 Mn 8d 38 C 8d 4.55 .
2 Mn 8d 39 C 8d 2.02 .
2 Mn 8d 40 C 8d 3.67 .
3 Mn 8d 4 Mn 8d 3.63 .
3 Mn 8d 5 Mn 8d 4.87 .
3 Mn 8d 6 Mn 8d 6.04 .
3 Mn 8d 7 Mn 8d 2.60 .
3 Mn 8d 8 Mn 8d 2.60 .
3 Mn 8d 9 Mn 4c 4.91 .
3 Mn 8d 10 Mn 4c 3.74 .
3 Mn 8d 11 Mn 4c 3.66 .
3 Mn 8d 12 Mn 4c 2.58 .
3 Mn 8d 13 Mn 4c 2.46 .
3 Mn 8d 14 Mn 4c 2.61 .
3 Mn 8d 15 Mn 4c 5.58 .
3 Mn 8d 16 Mn 4c 4.63 .
3 Mn 8d 17 Mn 4c 7.00 .
3 Mn 8d 18 Mn 4c 4.62 .
3 Mn 8d 19 Mn 4c 2.61 .
3 Mn 8d 20 Mn 4c 2.52 .
3 Mn 8d 21 Mn 8d 4.77 .
3 Mn 8d 22 Mn 8d 2.60 .
3 Mn 8d 23 Mn 8d 3.63 .
3 Mn 8d 24 Mn 8d 4.18 .
3 Mn 8d 25 Mn 8d 4.88 .
3 Mn 8d 26 Mn 8d 2.62 .
3 Mn 8d 27 Mn 8d 4.07 .
3 Mn 8d 28 Mn 8d 3.61 .
3 Mn 8d 29 C 4c 3.67 .
3 Mn 8d 30 C 4c 5.29 .
3 Mn 8d 31 C 4c 2.02 .
3 Mn 8d 32 C 4c 3.64 .
3 Mn 8d 33 C 8d 5.31 .
3 Mn 8d 34 C 8d 5.38 .
3 Mn 8d 35 C 8d 1.98 .
3 Mn 8d 36 C 8d 3.69 .
3 Mn 8d 37 C 8d 3.67 .
3 Mn 8d 38 C 8d 2.02 .
3 Mn 8d 39 C 8d 4.55 .
3 Mn 8d 40 C 8d 6.04 .
4 Mn 8d 5 Mn 8d 6.04 .
4 Mn 8d 6 Mn 8d 4.87 .
4 Mn 8d 7 Mn 8d 2.60 .
4 Mn 8d 8 Mn 8d 2.60 .
4 Mn 8d 9 Mn 4c 3.74 .
4 Mn 8d 10 Mn 4c 4.91 .
4 Mn 8d 11 Mn 4c 2.58 .
4 Mn 8d 12 Mn 4c 3.66 .
4 Mn 8d 13 Mn 4c 2.61 .
4 Mn 8d 14 Mn 4c 2.46 .
4 Mn 8d 15 Mn 4c 4.63 .
4 Mn 8d 16 Mn 4c 5.58 .
4 Mn 8d 17 Mn 4c 4.62 .
4 Mn 8d 18 Mn 4c 7.00 .
4 Mn 8d 19 Mn 4c 2.52 .
4 Mn 8d 20 Mn 4c 2.61 .
4 Mn 8d 21 Mn 8d 2.60 .
4 Mn 8d 22 Mn 8d 4.77 .
4 Mn 8d 23 Mn 8d 4.18 .
4 Mn 8d 24 Mn 8d 3.63 .
4 Mn 8d 25 Mn 8d 2.62 .
4 Mn 8d 26 Mn 8d 4.88 .
4 Mn 8d 27 Mn 8d 3.61 .
4 Mn 8d 28 Mn 8d 4.07 .
4 Mn 8d 29 C 4c 5.29 .
4 Mn 8d 30 C 4c 3.67 .
4 Mn 8d 31 C 4c 3.64 .
4 Mn 8d 32 C 4c 2.02 .
4 Mn 8d 33 C 8d 5.38 .
4 Mn 8d 34 C 8d 5.31 .
4 Mn 8d 35 C 8d 3.69 .
4 Mn 8d 36 C 8d 1.98 .
4 Mn 8d 37 C 8d 2.02 .
4 Mn 8d 38 C 8d 3.67 .
4 Mn 8d 39 C 8d 6.04 .
4 Mn 8d 40 C 8d 4.55 .
5 Mn 8d 6 Mn 8d 2.51 .
5 Mn 8d 7 Mn 8d 6.15 .
5 Mn 8d 8 Mn 8d 6.79 .
5 Mn 8d 9 Mn 4c 2.48 .
5 Mn 8d 10 Mn 4c 2.58 .
5 Mn 8d 11 Mn 4c 6.04 .
5 Mn 8d 12 Mn 4c 4.81 .
5 Mn 8d 13 Mn 4c 5.10 .
5 Mn 8d 14 Mn 4c 4.08 .
5 Mn 8d 15 Mn 4c 4.24 .
5 Mn 8d 16 Mn 4c 3.58 .
5 Mn 8d 17 Mn 4c 2.60 .
5 Mn 8d 18 Mn 4c 2.60 .
5 Mn 8d 19 Mn 4c 6.04 .
5 Mn 8d 20 Mn 4c 4.87 .
5 Mn 8d 21 Mn 8d 4.12 .
5 Mn 8d 22 Mn 8d 2.48 .
5 Mn 8d 23 Mn 8d 4.31 .
5 Mn 8d 24 Mn 8d 3.97 .
5 Mn 8d 25 Mn 8d 4.31 .
5 Mn 8d 26 Mn 8d 3.97 .
5 Mn 8d 27 Mn 8d 4.12 .
5 Mn 8d 28 Mn 8d 2.48 .
5 Mn 8d 29 C 4c 3.92 .
5 Mn 8d 30 C 4c 4.55 .
5 Mn 8d 31 C 4c 3.37 .
5 Mn 8d 32 C 4c 4.33 .
5 Mn 8d 33 C 8d 2.01 .
5 Mn 8d 34 C 8d 2.54 .
5 Mn 8d 35 C 8d 4.60 .
5 Mn 8d 36 C 8d 5.77 .
5 Mn 8d 37 C 8d 4.60 .
5 Mn 8d 38 C 8d 5.77 .
5 Mn 8d 39 C 8d 2.01 .
5 Mn 8d 40 C 8d 2.54 .
6 Mn 8d 7 Mn 8d 6.79 .
6 Mn 8d 8 Mn 8d 6.15 .
6 Mn 8d 9 Mn 4c 2.58 .
6 Mn 8d 10 Mn 4c 2.48 .
6 Mn 8d 11 Mn 4c 4.81 .
6 Mn 8d 12 Mn 4c 6.04 .
6 Mn 8d 13 Mn 4c 4.08 .
6 Mn 8d 14 Mn 4c 5.10 .
6 Mn 8d 15 Mn 4c 3.58 .
6 Mn 8d 16 Mn 4c 4.24 .
6 Mn 8d 17 Mn 4c 2.60 .
6 Mn 8d 18 Mn 4c 2.60 .
6 Mn 8d 19 Mn 4c 4.87 .
6 Mn 8d 20 Mn 4c 6.04 .
6 Mn 8d 21 Mn 8d 2.48 .
6 Mn 8d 22 Mn 8d 4.12 .
6 Mn 8d 23 Mn 8d 3.97 .
6 Mn 8d 24 Mn 8d 4.31 .
6 Mn 8d 25 Mn 8d 3.97 .
6 Mn 8d 26 Mn 8d 4.31 .
6 Mn 8d 27 Mn 8d 2.48 .
6 Mn 8d 28 Mn 8d 4.12 .
6 Mn 8d 29 C 4c 4.55 .
6 Mn 8d 30 C 4c 3.92 .
6 Mn 8d 31 C 4c 4.33 .
6 Mn 8d 32 C 4c 3.37 .
6 Mn 8d 33 C 8d 2.54 .
6 Mn 8d 34 C 8d 2.01 .
6 Mn 8d 35 C 8d 5.77 .
6 Mn 8d 36 C 8d 4.60 .
6 Mn 8d 37 C 8d 5.77 .
6 Mn 8d 38 C 8d 4.60 .
6 Mn 8d 39 C 8d 2.54 .
6 Mn 8d 40 C 8d 2.01 .
7 Mn 8d 8 Mn 8d 2.51 .
7 Mn 8d 9 Mn 4c 6.04 .
7 Mn 8d 10 Mn 4c 4.81 .
7 Mn 8d 11 Mn 4c 2.48 .
7 Mn 8d 12 Mn 4c 2.58 .
7 Mn 8d 13 Mn 4c 4.24 .
7 Mn 8d 14 Mn 4c 3.58 .
7 Mn 8d 15 Mn 4c 5.10 .
7 Mn 8d 16 Mn 4c 4.08 .
7 Mn 8d 17 Mn 4c 6.04 .
7 Mn 8d 18 Mn 4c 4.87 .
7 Mn 8d 19 Mn 4c 2.60 .
7 Mn 8d 20 Mn 4c 2.60 .
7 Mn 8d 21 Mn 8d 4.31 .
7 Mn 8d 22 Mn 8d 3.97 .
7 Mn 8d 23 Mn 8d 4.12 .
7 Mn 8d 24 Mn 8d 2.48 .
7 Mn 8d 25 Mn 8d 4.12 .
7 Mn 8d 26 Mn 8d 2.48 .
7 Mn 8d 27 Mn 8d 4.31 .
7 Mn 8d 28 Mn 8d 3.97 .
7 Mn 8d 29 C 4c 3.37 .
7 Mn 8d 30 C 4c 4.33 .
7 Mn 8d 31 C 4c 3.92 .
7 Mn 8d 32 C 4c 4.55 .
7 Mn 8d 33 C 8d 4.60 .
7 Mn 8d 34 C 8d 5.77 .
7 Mn 8d 35 C 8d 2.01 .
7 Mn 8d 36 C 8d 2.54 .
7 Mn 8d 37 C 8d 2.01 .
7 Mn 8d 38 C 8d 2.54 .
7 Mn 8d 39 C 8d 4.60 .
7 Mn 8d 40 C 8d 5.77 .
8 Mn 8d 9 Mn 4c 4.81 .
8 Mn 8d 10 Mn 4c 6.04 .
8 Mn 8d 11 Mn 4c 2.58 .
8 Mn 8d 12 Mn 4c 2.48 .
8 Mn 8d 13 Mn 4c 3.58 .
8 Mn 8d 14 Mn 4c 4.24 .
8 Mn 8d 15 Mn 4c 4.08 .
8 Mn 8d 16 Mn 4c 5.10 .
8 Mn 8d 17 Mn 4c 4.87 .
8 Mn 8d 18 Mn 4c 6.04 .
8 Mn 8d 19 Mn 4c 2.60 .
8 Mn 8d 20 Mn 4c 2.60 .
8 Mn 8d 21 Mn 8d 3.97 .
8 Mn 8d 22 Mn 8d 4.31 .
8 Mn 8d 23 Mn 8d 2.48 .
8 Mn 8d 24 Mn 8d 4.12 .
8 Mn 8d 25 Mn 8d 2.48 .
8 Mn 8d 26 Mn 8d 4.12 .
8 Mn 8d 27 Mn 8d 3.97 .
8 Mn 8d 28 Mn 8d 4.31 .
8 Mn 8d 29 C 4c 4.33 .
8 Mn 8d 30 C 4c 3.37 .
8 Mn 8d 31 C 4c 4.55 .
8 Mn 8d 32 C 4c 3.92 .
8 Mn 8d 33 C 8d 5.77 .
8 Mn 8d 34 C 8d 4.60 .
8 Mn 8d 35 C 8d 2.54 .
8 Mn 8d 36 C 8d 2.01 .
8 Mn 8d 37 C 8d 2.54 .
8 Mn 8d 38 C 8d 2.01 .
8 Mn 8d 39 C 8d 5.77 .
8 Mn 8d 40 C 8d 4.60 .
9 Mn 4c 10 Mn 4c 4.41 .
9 Mn 4c 11 Mn 4c 4.48 .
9 Mn 4c 12 Mn 4c 6.79 .
9 Mn 4c 13 Mn 4c 2.69 .
9 Mn 4c 14 Mn 4c 5.57 .
9 Mn 4c 15 Mn 4c 3.76 .
9 Mn 4c 16 Mn 4c 4.82 .
9 Mn 4c 17 Mn 4c 2.58 .
9 Mn 4c 18 Mn 4c 3.66 .
9 Mn 4c 19 Mn 4c 3.74 .
9 Mn 4c 20 Mn 4c 4.91 .
9 Mn 4c 21 Mn 8d 2.60 .
9 Mn 4c 22 Mn 8d 4.79 .
9 Mn 4c 23 Mn 8d 2.50 .
9 Mn 4c 24 Mn 8d 5.89 .
9 Mn 4c 25 Mn 8d 2.50 .
9 Mn 4c 26 Mn 8d 5.89 .
9 Mn 4c 27 Mn 8d 2.60 .
9 Mn 4c 28 Mn 8d 4.79 .
9 Mn 4c 29 C 4c 5.44 .
9 Mn 4c 30 C 4c 3.61 .
9 Mn 4c 31 C 4c 5.73 .
9 Mn 4c 32 C 4c 1.97 .
9 Mn 4c 33 C 8d 3.63 .
9 Mn 4c 34 C 8d 1.96 .
9 Mn 4c 35 C 8d 5.56 .
9 Mn 4c 36 C 8d 3.64 .
9 Mn 4c 37 C 8d 5.56 .
9 Mn 4c 38 C 8d 3.64 .
9 Mn 4c 39 C 8d 3.63 .
9 Mn 4c 40 C 8d 1.96 .
10 Mn 4c 11 Mn 4c 6.79 .
10 Mn 4c 12 Mn 4c 4.48 .
10 Mn 4c 13 Mn 4c 5.57 .
10 Mn 4c 14 Mn 4c 2.69 .
10 Mn 4c 15 Mn 4c 4.82 .
10 Mn 4c 16 Mn 4c 3.76 .
10 Mn 4c 17 Mn 4c 3.66 .
10 Mn 4c 18 Mn 4c 2.58 .
10 Mn 4c 19 Mn 4c 4.91 .
10 Mn 4c 20 Mn 4c 3.74 .
10 Mn 4c 21 Mn 8d 4.79 .
10 Mn 4c 22 Mn 8d 2.60 .
10 Mn 4c 23 Mn 8d 5.89 .
10 Mn 4c 24 Mn 8d 2.50 .
10 Mn 4c 25 Mn 8d 5.89 .
10 Mn 4c 26 Mn 8d 2.50 .
10 Mn 4c 27 Mn 8d 4.79 .
10 Mn 4c 28 Mn 8d 2.60 .
10 Mn 4c 29 C 4c 3.61 .
10 Mn 4c 30 C 4c 5.44 .
10 Mn 4c 31 C 4c 1.97 .
10 Mn 4c 32 C 4c 5.73 .
10 Mn 4c 33 C 8d 1.96 .
10 Mn 4c 34 C 8d 3.63 .
10 Mn 4c 35 C 8d 3.64 .
10 Mn 4c 36 C 8d 5.56 .
10 Mn 4c 37 C 8d 3.64 .
10 Mn 4c 38 C 8d 5.56 .
10 Mn 4c 39 C 8d 1.96 .
10 Mn 4c 40 C 8d 3.63 .
11 Mn 4c 12 Mn 4c 4.41 .
11 Mn 4c 13 Mn 4c 3.76 .
11 Mn 4c 14 Mn 4c 4.82 .
11 Mn 4c 15 Mn 4c 2.69 .
11 Mn 4c 16 Mn 4c 5.57 .
11 Mn 4c 17 Mn 4c 3.74 .
11 Mn 4c 18 Mn 4c 4.91 .
11 Mn 4c 19 Mn 4c 2.58 .
11 Mn 4c 20 Mn 4c 3.66 .
11 Mn 4c 21 Mn 8d 2.50 .
11 Mn 4c 22 Mn 8d 5.89 .
11 Mn 4c 23 Mn 8d 2.60 .
11 Mn 4c 24 Mn 8d 4.79 .
11 Mn 4c 25 Mn 8d 2.60 .
11 Mn 4c 26 Mn 8d 4.79 .
11 Mn 4c 27 Mn 8d 2.50 .
11 Mn 4c 28 Mn 8d 5.89 .
11 Mn 4c 29 C 4c 5.73 .
11 Mn 4c 30 C 4c 1.97 .
11 Mn 4c 31 C 4c 5.44 .
11 Mn 4c 32 C 4c 3.61 .
11 Mn 4c 33 C 8d 5.56 .
11 Mn 4c 34 C 8d 3.64 .
11 Mn 4c 35 C 8d 3.63 .
11 Mn 4c 36 C 8d 1.96 .
11 Mn 4c 37 C 8d 3.63 .
11 Mn 4c 38 C 8d 1.96 .
11 Mn 4c 39 C 8d 5.56 .
11 Mn 4c 40 C 8d 3.64 .
12 Mn 4c 13 Mn 4c 4.82 .
12 Mn 4c 14 Mn 4c 3.76 .
12 Mn 4c 15 Mn 4c 5.57 .
12 Mn 4c 16 Mn 4c 2.69 .
12 Mn 4c 17 Mn 4c 4.91 .
12 Mn 4c 18 Mn 4c 3.74 .
12 Mn 4c 19 Mn 4c 3.66 .
12 Mn 4c 20 Mn 4c 2.58 .
12 Mn 4c 21 Mn 8d 5.89 .
12 Mn 4c 22 Mn 8d 2.50 .
12 Mn 4c 23 Mn 8d 4.79 .
12 Mn 4c 24 Mn 8d 2.60 .
12 Mn 4c 25 Mn 8d 4.79 .
12 Mn 4c 26 Mn 8d 2.60 .
12 Mn 4c 27 Mn 8d 5.89 .
12 Mn 4c 28 Mn 8d 2.50 .
12 Mn 4c 29 C 4c 1.97 .
12 Mn 4c 30 C 4c 5.73 .
12 Mn 4c 31 C 4c 3.61 .
12 Mn 4c 32 C 4c 5.44 .
12 Mn 4c 33 C 8d 3.64 .
12 Mn 4c 34 C 8d 5.56 .
12 Mn 4c 35 C 8d 1.96 .
12 Mn 4c 36 C 8d 3.63 .
12 Mn 4c 37 C 8d 1.96 .
12 Mn 4c 38 C 8d 3.63 .
12 Mn 4c 39 C 8d 3.64 .
12 Mn 4c 40 C 8d 5.56 .
13 Mn 4c 14 Mn 4c 3.63 .
13 Mn 4c 15 Mn 4c 4.58 .
13 Mn 4c 16 Mn 4c 6.97 .
13 Mn 4c 17 Mn 4c 4.63 .
13 Mn 4c 18 Mn 4c 5.58 .
13 Mn 4c 19 Mn 4c 2.61 .
13 Mn 4c 20 Mn 4c 2.46 .
13 Mn 4c 21 Mn 8d 2.55 .
13 Mn 4c 22 Mn 8d 4.81 .
13 Mn 4c 23 Mn 8d 2.65 .
13 Mn 4c 24 Mn 8d 4.90 .
13 Mn 4c 25 Mn 8d 2.65 .
13 Mn 4c 26 Mn 8d 4.90 .
13 Mn 4c 27 Mn 8d 2.55 .
13 Mn 4c 28 Mn 8d 4.81 .
13 Mn 4c 29 C 4c 6.13 .
13 Mn 4c 30 C 4c 4.56 .
13 Mn 4c 31 C 4c 3.67 .
13 Mn 4c 32 C 4c 1.93 .
13 Mn 4c 33 C 8d 6.18 .
13 Mn 4c 34 C 8d 3.59 .
13 Mn 4c 35 C 8d 3.67 .
13 Mn 4c 36 C 8d 1.98 .
13 Mn 4c 37 C 8d 3.67 .
13 Mn 4c 38 C 8d 1.98 .
13 Mn 4c 39 C 8d 6.18 .
13 Mn 4c 40 C 8d 3.59 .
14 Mn 4c 15 Mn 4c 6.97 .
14 Mn 4c 16 Mn 4c 4.58 .
14 Mn 4c 17 Mn 4c 5.58 .
14 Mn 4c 18 Mn 4c 4.63 .
14 Mn 4c 19 Mn 4c 2.46 .
14 Mn 4c 20 Mn 4c 2.61 .
14 Mn 4c 21 Mn 8d 4.81 .
14 Mn 4c 22 Mn 8d 2.55 .
14 Mn 4c 23 Mn 8d 4.90 .
14 Mn 4c 24 Mn 8d 2.65 .
14 Mn 4c 25 Mn 8d 4.90 .
14 Mn 4c 26 Mn 8d 2.65 .
14 Mn 4c 27 Mn 8d 4.81 .
14 Mn 4c 28 Mn 8d 2.55 .
14 Mn 4c 29 C 4c 4.56 .
14 Mn 4c 30 C 4c 6.13 .
14 Mn 4c 31 C 4c 1.93 .
14 Mn 4c 32 C 4c 3.67 .
14 Mn 4c 33 C 8d 3.59 .
14 Mn 4c 34 C 8d 6.18 .
14 Mn 4c 35 C 8d 1.98 .
14 Mn 4c 36 C 8d 3.67 .
14 Mn 4c 37 C 8d 1.98 .
14 Mn 4c 38 C 8d 3.67 .
14 Mn 4c 39 C 8d 3.59 .
14 Mn 4c 40 C 8d 6.18 .
15 Mn 4c 16 Mn 4c 3.63 .
15 Mn 4c 17 Mn 4c 2.61 .
15 Mn 4c 18 Mn 4c 2.46 .
15 Mn 4c 19 Mn 4c 4.63 .
15 Mn 4c 20 Mn 4c 5.58 .
15 Mn 4c 21 Mn 8d 2.65 .
15 Mn 4c 22 Mn 8d 4.90 .
15 Mn 4c 23 Mn 8d 2.55 .
15 Mn 4c 24 Mn 8d 4.81 .
15 Mn 4c 25 Mn 8d 2.55 .
15 Mn 4c 26 Mn 8d 4.81 .
15 Mn 4c 27 Mn 8d 2.65 .
15 Mn 4c 28 Mn 8d 4.90 .
15 Mn 4c 29 C 4c 3.67 .
15 Mn 4c 30 C 4c 1.93 .
15 Mn 4c 31 C 4c 6.13 .
15 Mn 4c 32 C 4c 4.56 .
15 Mn 4c 33 C 8d 3.67 .
15 Mn 4c 34 C 8d 1.98 .
15 Mn 4c 35 C 8d 6.18 .
15 Mn 4c 36 C 8d 3.59 .
15 Mn 4c 37 C 8d 6.18 .
15 Mn 4c 38 C 8d 3.59 .
15 Mn 4c 39 C 8d 3.67 .
15 Mn 4c 40 C 8d 1.98 .
16 Mn 4c 17 Mn 4c 2.46 .
16 Mn 4c 18 Mn 4c 2.61 .
16 Mn 4c 19 Mn 4c 5.58 .
16 Mn 4c 20 Mn 4c 4.63 .
16 Mn 4c 21 Mn 8d 4.90 .
16 Mn 4c 22 Mn 8d 2.65 .
16 Mn 4c 23 Mn 8d 4.81 .
16 Mn 4c 24 Mn 8d 2.55 .
16 Mn 4c 25 Mn 8d 4.81 .
16 Mn 4c 26 Mn 8d 2.55 .
16 Mn 4c 27 Mn 8d 4.90 .
16 Mn 4c 28 Mn 8d 2.65 .
16 Mn 4c 29 C 4c 1.93 .
16 Mn 4c 30 C 4c 3.67 .
16 Mn 4c 31 C 4c 4.56 .
16 Mn 4c 32 C 4c 6.13 .
16 Mn 4c 33 C 8d 1.98 .
16 Mn 4c 34 C 8d 3.67 .
16 Mn 4c 35 C 8d 3.59 .
16 Mn 4c 36 C 8d 6.18 .
16 Mn 4c 37 C 8d 3.59 .
16 Mn 4c 38 C 8d 6.18 .
16 Mn 4c 39 C 8d 1.98 .
16 Mn 4c 40 C 8d 3.67 .
17 Mn 4c 18 Mn 4c 3.63 .
17 Mn 4c 19 Mn 4c 5.67 .
17 Mn 4c 20 Mn 4c 6.18 .
17 Mn 4c 21 Mn 8d 2.62 .
17 Mn 4c 22 Mn 8d 4.88 .
17 Mn 4c 23 Mn 8d 3.61 .
17 Mn 4c 24 Mn 8d 4.07 .
17 Mn 4c 25 Mn 8d 2.60 .
17 Mn 4c 26 Mn 8d 4.77 .
17 Mn 4c 27 Mn 8d 4.18 .
17 Mn 4c 28 Mn 8d 3.63 .
17 Mn 4c 29 C 4c 3.64 .
17 Mn 4c 30 C 4c 2.02 .
17 Mn 4c 31 C 4c 5.29 .
17 Mn 4c 32 C 4c 3.67 .
17 Mn 4c 33 C 8d 2.02 .
17 Mn 4c 34 C 8d 3.67 .
17 Mn 4c 35 C 8d 6.04 .
17 Mn 4c 36 C 8d 4.55 .
17 Mn 4c 37 C 8d 5.38 .
17 Mn 4c 38 C 8d 5.31 .
17 Mn 4c 39 C 8d 3.69 .
17 Mn 4c 40 C 8d 1.98 .
18 Mn 4c 19 Mn 4c 6.18 .
18 Mn 4c 20 Mn 4c 5.67 .
18 Mn 4c 21 Mn 8d 4.88 .
18 Mn 4c 22 Mn 8d 2.62 .
18 Mn 4c 23 Mn 8d 4.07 .
18 Mn 4c 24 Mn 8d 3.61 .
18 Mn 4c 25 Mn 8d 4.77 .
18 Mn 4c 26 Mn 8d 2.60 .
18 Mn 4c 27 Mn 8d 3.63 .
18 Mn 4c 28 Mn 8d 4.18 .
18 Mn 4c 29 C 4c 2.02 .
18 Mn 4c 30 C 4c 3.64 .
18 Mn 4c 31 C 4c 3.67 .
18 Mn 4c 32 C 4c 5.29 .
18 Mn 4c 33 C 8d 3.67 .
18 Mn 4c 34 C 8d 2.02 .
18 Mn 4c 35 C 8d 4.55 .
18 Mn 4c 36 C 8d 6.04 .
18 Mn 4c 37 C 8d 5.31 .
18 Mn 4c 38 C 8d 5.38 .
18 Mn 4c 39 C 8d 1.98 .
18 Mn 4c 40 C 8d 3.69 .
19 Mn 4c 20 Mn 4c 3.63 .
19 Mn 4c 21 Mn 8d 3.61 .
19 Mn 4c 22 Mn 8d 4.07 .
19 Mn 4c 23 Mn 8d 2.62 .
19 Mn 4c 24 Mn 8d 4.88 .
19 Mn 4c 25 Mn 8d 4.18 .
19 Mn 4c 26 Mn 8d 3.63 .
19 Mn 4c 27 Mn 8d 2.60 .
19 Mn 4c 28 Mn 8d 4.77 .
19 Mn 4c 29 C 4c 5.29 .
19 Mn 4c 30 C 4c 3.67 .
19 Mn 4c 31 C 4c 3.64 .
19 Mn 4c 32 C 4c 2.02 .
19 Mn 4c 33 C 8d 6.04 .
19 Mn 4c 34 C 8d 4.55 .
19 Mn 4c 35 C 8d 2.02 .
19 Mn 4c 36 C 8d 3.67 .
19 Mn 4c 37 C 8d 3.69 .
19 Mn 4c 38 C 8d 1.98 .
19 Mn 4c 39 C 8d 5.38 .
19 Mn 4c 40 C 8d 5.31 .
20 Mn 4c 21 Mn 8d 4.07 .
20 Mn 4c 22 Mn 8d 3.61 .
20 Mn 4c 23 Mn 8d 4.88 .
20 Mn 4c 24 Mn 8d 2.62 .
20 Mn 4c 25 Mn 8d 3.63 .
20 Mn 4c 26 Mn 8d 4.18 .
20 Mn 4c 27 Mn 8d 4.77 .
20 Mn 4c 28 Mn 8d 2.60 .
20 Mn 4c 29 C 4c 3.67 .
20 Mn 4c 30 C 4c 5.29 .
20 Mn 4c 31 C 4c 2.02 .
20 Mn 4c 32 C 4c 3.64 .
20 Mn 4c 33 C 8d 4.55 .
20 Mn 4c 34 C 8d 6.04 .
20 Mn 4c 35 C 8d 3.67 .
20 Mn 4c 36 C 8d 2.02 .
20 Mn 4c 37 C 8d 1.98 .
20 Mn 4c 38 C 8d 3.69 .
20 Mn 4c 39 C 8d 5.31 .
20 Mn 4c 40 C 8d 5.38 .
21 Mn 8d 22 Mn 8d 6.39 .
21 Mn 8d 23 Mn 8d 4.08 .
21 Mn 8d 24 Mn 8d 5.94 .
21 Mn 8d 25 Mn 8d 2.44 .
21 Mn 8d 26 Mn 8d 6.79 .
21 Mn 8d 27 Mn 8d 2.48 .
21 Mn 8d 28 Mn 8d 5.89 .
21 Mn 8d 29 C 4c 5.54 .
21 Mn 8d 30 C 4c 2.43 .
21 Mn 8d 31 C 4c 5.58 .
21 Mn 8d 32 C 4c 2.00 .
21 Mn 8d 33 C 8d 4.03 .
21 Mn 8d 34 C 8d 3.40 .
21 Mn 8d 35 C 8d 5.49 .
21 Mn 8d 36 C 8d 2.28 .
21 Mn 8d 37 C 8d 4.56 .
21 Mn 8d 38 C 8d 3.82 .
21 Mn 8d 39 C 8d 4.87 .
21 Mn 8d 40 C 8d 2.03 .
22 Mn 8d 23 Mn 8d 5.94 .
22 Mn 8d 24 Mn 8d 4.08 .
22 Mn 8d 25 Mn 8d 6.79 .
22 Mn 8d 26 Mn 8d 2.44 .
22 Mn 8d 27 Mn 8d 5.89 .
22 Mn 8d 28 Mn 8d 2.48 .
22 Mn 8d 29 C 4c 2.43 .
22 Mn 8d 30 C 4c 5.54 .
22 Mn 8d 31 C 4c 2.00 .
22 Mn 8d 32 C 4c 5.58 .
22 Mn 8d 33 C 8d 3.40 .
22 Mn 8d 34 C 8d 4.03 .
22 Mn 8d 35 C 8d 2.28 .
22 Mn 8d 36 C 8d 5.49 .
22 Mn 8d 37 C 8d 3.82 .
22 Mn 8d 38 C 8d 4.56 .
22 Mn 8d 39 C 8d 2.03 .
22 Mn 8d 40 C 8d 4.87 .
23 Mn 8d 24 Mn 8d 6.39 .
23 Mn 8d 25 Mn 8d 2.48 .
23 Mn 8d 26 Mn 8d 5.89 .
23 Mn 8d 27 Mn 8d 2.44 .
23 Mn 8d 28 Mn 8d 6.79 .
23 Mn 8d 29 C 4c 5.58 .
23 Mn 8d 30 C 4c 2.00 .
23 Mn 8d 31 C 4c 5.54 .
23 Mn 8d 32 C 4c 2.43 .
23 Mn 8d 33 C 8d 5.49 .
23 Mn 8d 34 C 8d 2.28 .
23 Mn 8d 35 C 8d 4.03 .
23 Mn 8d 36 C 8d 3.40 .
23 Mn 8d 37 C 8d 4.87 .
23 Mn 8d 38 C 8d 2.03 .
23 Mn 8d 39 C 8d 4.56 .
23 Mn 8d 40 C 8d 3.82 .
24 Mn 8d 25 Mn 8d 5.89 .
24 Mn 8d 26 Mn 8d 2.48 .
24 Mn 8d 27 Mn 8d 6.79 .
24 Mn 8d 28 Mn 8d 2.44 .
24 Mn 8d 29 C 4c 2.00 .
24 Mn 8d 30 C 4c 5.58 .
24 Mn 8d 31 C 4c 2.43 .
24 Mn 8d 32 C 4c 5.54 .
24 Mn 8d 33 C 8d 2.28 .
24 Mn 8d 34 C 8d 5.49 .
24 Mn 8d 35 C 8d 3.40 .
24 Mn 8d 36 C 8d 4.03 .
24 Mn 8d 37 C 8d 2.03 .
24 Mn 8d 38 C 8d 4.87 .
24 Mn 8d 39 C 8d 3.82 .
24 Mn 8d 40 C 8d 4.56 .
25 Mn 8d 26 Mn 8d 6.39 .
25 Mn 8d 27 Mn 8d 4.08 .
25 Mn 8d 28 Mn 8d 5.94 .
25 Mn 8d 29 C 4c 5.58 .
25 Mn 8d 30 C 4c 2.00 .
25 Mn 8d 31 C 4c 5.54 .
25 Mn 8d 32 C 4c 2.43 .
25 Mn 8d 33 C 8d 4.56 .
25 Mn 8d 34 C 8d 3.82 .
25 Mn 8d 35 C 8d 4.87 .
25 Mn 8d 36 C 8d 2.03 .
25 Mn 8d 37 C 8d 4.03 .
25 Mn 8d 38 C 8d 3.40 .
25 Mn 8d 39 C 8d 5.49 .
25 Mn 8d 40 C 8d 2.28 .
26 Mn 8d 27 Mn 8d 5.94 .
26 Mn 8d 28 Mn 8d 4.08 .
26 Mn 8d 29 C 4c 2.00 .
26 Mn 8d 30 C 4c 5.58 .
26 Mn 8d 31 C 4c 2.43 .
26 Mn 8d 32 C 4c 5.54 .
26 Mn 8d 33 C 8d 3.82 .
26 Mn 8d 34 C 8d 4.56 .
26 Mn 8d 35 C 8d 2.03 .
26 Mn 8d 36 C 8d 4.87 .
26 Mn 8d 37 C 8d 3.40 .
26 Mn 8d 38 C 8d 4.03 .
26 Mn 8d 39 C 8d 2.28 .
26 Mn 8d 40 C 8d 5.49 .
27 Mn 8d 28 Mn 8d 6.39 .
27 Mn 8d 29 C 4c 5.54 .
27 Mn 8d 30 C 4c 2.43 .
27 Mn 8d 31 C 4c 5.58 .
27 Mn 8d 32 C 4c 2.00 .
27 Mn 8d 33 C 8d 4.87 .
27 Mn 8d 34 C 8d 2.03 .
27 Mn 8d 35 C 8d 4.56 .
27 Mn 8d 36 C 8d 3.82 .
27 Mn 8d 37 C 8d 5.49 .
27 Mn 8d 38 C 8d 2.28 .
27 Mn 8d 39 C 8d 4.03 .
27 Mn 8d 40 C 8d 3.40 .
28 Mn 8d 29 C 4c 2.43 .
28 Mn 8d 30 C 4c 5.54 .
28 Mn 8d 31 C 4c 2.00 .
28 Mn 8d 32 C 4c 5.58 .
28 Mn 8d 33 C 8d 2.03 .
28 Mn 8d 34 C 8d 4.87 .
28 Mn 8d 35 C 8d 3.82 .
28 Mn 8d 36 C 8d 4.56 .
28 Mn 8d 37 C 8d 2.28 .
28 Mn 8d 38 C 8d 5.49 .
28 Mn 8d 39 C 8d 3.40 .
28 Mn 8d 40 C 8d 4.03 .
29 C 4c 30 C 4c 4.94 .
29 C 4c 31 C 4c 3.71 .
29 C 4c 32 C 4c 7.06 .
29 C 4c 33 C 8d 3.08 .
29 C 4c 34 C 8d 3.89 .
29 C 4c 35 C 8d 3.48 .
29 C 4c 36 C 8d 5.08 .
29 C 4c 37 C 8d 3.48 .
29 C 4c 38 C 8d 5.08 .
29 C 4c 39 C 8d 3.08 .
29 C 4c 40 C 8d 3.89 .
30 C 4c 31 C 4c 7.06 .
30 C 4c 32 C 4c 3.71 .
30 C 4c 33 C 8d 3.89 .
30 C 4c 34 C 8d 3.08 .
30 C 4c 35 C 8d 5.08 .
30 C 4c 36 C 8d 3.48 .
30 C 4c 37 C 8d 5.08 .
30 C 4c 38 C 8d 3.48 .
30 C 4c 39 C 8d 3.89 .
30 C 4c 40 C 8d 3.08 .
31 C 4c 32 C 4c 4.94 .
31 C 4c 33 C 8d 3.48 .
31 C 4c 34 C 8d 5.08 .
31 C 4c 35 C 8d 3.08 .
31 C 4c 36 C 8d 3.89 .
31 C 4c 37 C 8d 3.08 .
31 C 4c 38 C 8d 3.89 .
31 C 4c 39 C 8d 3.48 .
31 C 4c 40 C 8d 5.08 .
32 C 4c 33 C 8d 5.08 .
32 C 4c 34 C 8d 3.48 .
32 C 4c 35 C 8d 3.89 .
32 C 4c 36 C 8d 3.08 .
32 C 4c 37 C 8d 3.89 .
32 C 4c 38 C 8d 3.08 .
32 C 4c 39 C 8d 5.08 .
32 C 4c 40 C 8d 3.48 .
33 C 8d 34 C 8d 4.43 .
33 C 8d 35 C 8d 4.90 .
33 C 8d 36 C 8d 6.18 .
33 C 8d 37 C 8d 3.55 .
33 C 8d 38 C 8d 7.05 .
33 C 8d 39 C 8d 3.01 .
33 C 8d 40 C 8d 3.25 .
34 C 8d 35 C 8d 6.18 .
34 C 8d 36 C 8d 4.90 .
34 C 8d 37 C 8d 7.05 .
34 C 8d 38 C 8d 3.55 .
34 C 8d 39 C 8d 3.25 .
34 C 8d 40 C 8d 3.01 .
35 C 8d 36 C 8d 4.43 .
35 C 8d 37 C 8d 3.01 .
35 C 8d 38 C 8d 3.25 .
35 C 8d 39 C 8d 3.55 .
35 C 8d 40 C 8d 7.05 .
36 C 8d 37 C 8d 3.25 .
36 C 8d 38 C 8d 3.01 .
36 C 8d 39 C 8d 7.05 .
36 C 8d 40 C 8d 3.55 .
37 C 8d 38 C 8d 4.43 .
37 C 8d 39 C 8d 4.90 .
37 C 8d 40 C 8d 6.18 .
38 C 8d 39 C 8d 6.18 .
38 C 8d 40 C 8d 4.90 .
39 C 8d 40 C 8d 4.43 .
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-21256
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