Material:

Mn5CoN4

ID:

MMD-2728

Explore database:

Compounds with the same formula: Mn5CoN4 (1 entry found)
Compounds with the same elements: Mn-Co-N (16 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

59

Hermann-Mauguin

Pmmn

Hall

P 2 2ab -1ab

Point group

mmm

Structure data:

Normalized formula

Mn5CoN4

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

6.0630

b (Å)

6.6236

c (Å)

4.7022

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

188.834

Density (g/cm3)

6.853

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-46.8 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: Mn5CoN4

1 entry found

Compounds with the same elements: Mn-Co-N

16 entries found

Binary compounds in Mn-Co system

4 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.42 μB/cell

Averaged magnetic moment

0.12 μB/atom

Magnetic polarization, Js = μ0Ms

0.15 T (= 119.4 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 8g 0.751388 0.272766 0.304973 0.08 . .
2 Mn 8g 0.751388 0.272766 0.695027 0.08 . .
3 Mn 8g 0.751388 0.727234 0.304973 0.08 . .
4 Mn 8g 0.751388 0.727234 0.695027 0.08 . .
5 Mn 8g 0.248612 0.227234 0.195027 0.08 . .
6 Mn 8g 0.248612 0.227234 0.804973 0.08 . .
7 Mn 8g 0.248612 0.772766 0.195027 0.08 . .
8 Mn 8g 0.248612 0.772766 0.804973 0.08 . .
9 Mn 2a 0.219456 0.500000 0.500000 0.91 . .
10 Mn 2a 0.780544 0.000000 0.000000 0.91 . .
11 Co 2b 0.350019 0.000000 0.500000 -0.10 . .
12 Co 2b 0.649981 0.500000 0.000000 -0.10 . .
13 N 4e 0.046766 0.779720 0.500000 -0.03 . .
14 N 4e 0.046766 0.220280 0.500000 -0.03 . .
15 N 4e 0.953234 0.720280 0.000000 -0.03 . .
16 N 4e 0.953234 0.279720 0.000000 -0.03 . .
17 N 4f 0.458521 0.500000 0.255762 -0.01 . .
18 N 4f 0.458521 0.500000 0.744238 -0.01 . .
19 N 4f 0.541479 0.000000 0.244238 -0.01 . .
20 N 4f 0.541479 0.000000 0.755762 -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 8g 2 Mn 8g 1.83 .
1 Mn 8g 3 Mn 8g 3.01 .
1 Mn 8g 4 Mn 8g 3.52 .
1 Mn 8g 5 Mn 8g 3.07 .
1 Mn 8g 6 Mn 8g 3.83 .
1 Mn 8g 7 Mn 8g 4.51 .
1 Mn 8g 8 Mn 8g 5.06 .
1 Mn 8g 9 Mn 2a 3.34 .
1 Mn 8g 10 Mn 2a 2.31 .
1 Mn 8g 11 Co 2b 3.17 .
1 Mn 8g 12 Co 2b 2.17 .
1 Mn 8g 13 N 4e 3.84 .
1 Mn 8g 14 N 4e 2.04 .
1 Mn 8g 15 N 4e 3.51 .
1 Mn 8g 16 N 4e 1.89 .
1 Mn 8g 17 N 4f 2.34 .
1 Mn 8g 18 N 4f 3.11 .
1 Mn 8g 19 N 4f 2.23 .
1 Mn 8g 20 N 4f 3.06 .
2 Mn 8g 3 Mn 8g 3.52 .
2 Mn 8g 4 Mn 8g 3.01 .
2 Mn 8g 5 Mn 8g 3.83 .
2 Mn 8g 6 Mn 8g 3.07 .
2 Mn 8g 7 Mn 8g 5.06 .
2 Mn 8g 8 Mn 8g 4.51 .
2 Mn 8g 9 Mn 2a 3.34 .
2 Mn 8g 10 Mn 2a 2.31 .
2 Mn 8g 11 Co 2b 3.17 .
2 Mn 8g 12 Co 2b 2.17 .
2 Mn 8g 13 N 4e 3.84 .
2 Mn 8g 14 N 4e 2.04 .
2 Mn 8g 15 N 4e 3.51 .
2 Mn 8g 16 N 4e 1.89 .
2 Mn 8g 17 N 4f 3.11 .
2 Mn 8g 18 N 4f 2.34 .
2 Mn 8g 19 N 4f 3.06 .
2 Mn 8g 20 N 4f 2.23 .
3 Mn 8g 4 Mn 8g 1.83 .
3 Mn 8g 5 Mn 8g 4.51 .
3 Mn 8g 6 Mn 8g 5.06 .
3 Mn 8g 7 Mn 8g 3.07 .
3 Mn 8g 8 Mn 8g 3.83 .
3 Mn 8g 9 Mn 2a 3.34 .
3 Mn 8g 10 Mn 2a 2.31 .
3 Mn 8g 11 Co 2b 3.17 .
3 Mn 8g 12 Co 2b 2.17 .
3 Mn 8g 13 N 4e 2.04 .
3 Mn 8g 14 N 4e 3.84 .
3 Mn 8g 15 N 4e 1.89 .
3 Mn 8g 16 N 4e 3.51 .
3 Mn 8g 17 N 4f 2.34 .
3 Mn 8g 18 N 4f 3.11 .
3 Mn 8g 19 N 4f 2.23 .
3 Mn 8g 20 N 4f 3.06 .
4 Mn 8g 5 Mn 8g 5.06 .
4 Mn 8g 6 Mn 8g 4.51 .
4 Mn 8g 7 Mn 8g 3.83 .
4 Mn 8g 8 Mn 8g 3.07 .
4 Mn 8g 9 Mn 2a 3.34 .
4 Mn 8g 10 Mn 2a 2.31 .
4 Mn 8g 11 Co 2b 3.17 .
4 Mn 8g 12 Co 2b 2.17 .
4 Mn 8g 13 N 4e 2.04 .
4 Mn 8g 14 N 4e 3.84 .
4 Mn 8g 15 N 4e 1.89 .
4 Mn 8g 16 N 4e 3.51 .
4 Mn 8g 17 N 4f 3.11 .
4 Mn 8g 18 N 4f 2.34 .
4 Mn 8g 19 N 4f 3.06 .
4 Mn 8g 20 N 4f 2.23 .
5 Mn 8g 6 Mn 8g 1.83 .
5 Mn 8g 7 Mn 8g 3.01 .
5 Mn 8g 8 Mn 8g 3.52 .
5 Mn 8g 9 Mn 2a 2.31 .
5 Mn 8g 10 Mn 2a 3.34 .
5 Mn 8g 11 Co 2b 2.17 .
5 Mn 8g 12 Co 2b 3.17 .
5 Mn 8g 13 N 4e 3.51 .
5 Mn 8g 14 N 4e 1.89 .
5 Mn 8g 15 N 4e 3.84 .
5 Mn 8g 16 N 4e 2.04 .
5 Mn 8g 17 N 4f 2.23 .
5 Mn 8g 18 N 4f 3.06 .
5 Mn 8g 19 N 4f 2.34 .
5 Mn 8g 20 N 4f 3.11 .
6 Mn 8g 7 Mn 8g 3.52 .
6 Mn 8g 8 Mn 8g 3.01 .
6 Mn 8g 9 Mn 2a 2.31 .
6 Mn 8g 10 Mn 2a 3.34 .
6 Mn 8g 11 Co 2b 2.17 .
6 Mn 8g 12 Co 2b 3.17 .
6 Mn 8g 13 N 4e 3.51 .
6 Mn 8g 14 N 4e 1.89 .
6 Mn 8g 15 N 4e 3.84 .
6 Mn 8g 16 N 4e 2.04 .
6 Mn 8g 17 N 4f 3.06 .
6 Mn 8g 18 N 4f 2.23 .
6 Mn 8g 19 N 4f 3.11 .
6 Mn 8g 20 N 4f 2.34 .
7 Mn 8g 8 Mn 8g 1.83 .
7 Mn 8g 9 Mn 2a 2.31 .
7 Mn 8g 10 Mn 2a 3.34 .
7 Mn 8g 11 Co 2b 2.17 .
7 Mn 8g 12 Co 2b 3.17 .
7 Mn 8g 13 N 4e 1.89 .
7 Mn 8g 14 N 4e 3.51 .
7 Mn 8g 15 N 4e 2.04 .
7 Mn 8g 16 N 4e 3.84 .
7 Mn 8g 17 N 4f 2.23 .
7 Mn 8g 18 N 4f 3.06 .
7 Mn 8g 19 N 4f 2.34 .
7 Mn 8g 20 N 4f 3.11 .
8 Mn 8g 9 Mn 2a 2.31 .
8 Mn 8g 10 Mn 2a 3.34 .
8 Mn 8g 11 Co 2b 2.17 .
8 Mn 8g 12 Co 2b 3.17 .
8 Mn 8g 13 N 4e 1.89 .
8 Mn 8g 14 N 4e 3.51 .
8 Mn 8g 15 N 4e 2.04 .
8 Mn 8g 16 N 4e 3.84 .
8 Mn 8g 17 N 4f 3.06 .
8 Mn 8g 18 N 4f 2.23 .
8 Mn 8g 19 N 4f 3.11 .
8 Mn 8g 20 N 4f 2.34 .
9 Mn 2a 10 Mn 2a 4.86 .
9 Mn 2a 11 Co 2b 3.41 .
9 Mn 2a 12 Co 2b 3.51 .
9 Mn 2a 13 N 4e 2.13 .
9 Mn 2a 14 N 4e 2.13 .
9 Mn 2a 15 N 4e 3.20 .
9 Mn 2a 16 N 4e 3.20 .
9 Mn 2a 17 N 4f 1.85 .
9 Mn 2a 18 N 4f 1.85 .
9 Mn 2a 19 N 4f 4.03 .
9 Mn 2a 20 N 4f 4.03 .
10 Mn 2a 11 Co 2b 3.51 .
10 Mn 2a 12 Co 2b 3.41 .
10 Mn 2a 13 N 4e 3.20 .
10 Mn 2a 14 N 4e 3.20 .
10 Mn 2a 15 N 4e 2.13 .
10 Mn 2a 16 N 4e 2.13 .
10 Mn 2a 17 N 4f 4.03 .
10 Mn 2a 18 N 4f 4.03 .
10 Mn 2a 19 N 4f 1.85 .
10 Mn 2a 20 N 4f 1.85 .
11 Co 2b 12 Co 2b 4.45 .
11 Co 2b 13 N 4e 2.35 .
11 Co 2b 14 N 4e 2.35 .
11 Co 2b 15 N 4e 3.84 .
11 Co 2b 16 N 4e 3.84 .
11 Co 2b 17 N 4f 3.57 .
11 Co 2b 18 N 4f 3.57 .
11 Co 2b 19 N 4f 1.67 .
11 Co 2b 20 N 4f 1.67 .
12 Co 2b 13 N 4e 3.84 .
12 Co 2b 14 N 4e 3.84 .
12 Co 2b 15 N 4e 2.35 .
12 Co 2b 16 N 4e 2.35 .
12 Co 2b 17 N 4f 1.67 .
12 Co 2b 18 N 4f 1.67 .
12 Co 2b 19 N 4f 3.57 .
12 Co 2b 20 N 4f 3.57 .
13 N 4e 14 N 4e 2.92 .
13 N 4e 15 N 4e 2.45 .
13 N 4e 16 N 4e 4.10 .
13 N 4e 17 N 4f 3.31 .
13 N 4e 18 N 4f 3.31 .
13 N 4e 19 N 4f 3.55 .
13 N 4e 20 N 4f 3.55 .
14 N 4e 15 N 4e 4.10 .
14 N 4e 16 N 4e 2.45 .
14 N 4e 17 N 4f 3.31 .
14 N 4e 18 N 4f 3.31 .
14 N 4e 19 N 4f 3.55 .
14 N 4e 20 N 4f 3.55 .
15 N 4e 16 N 4e 2.92 .
15 N 4e 17 N 4f 3.55 .
15 N 4e 18 N 4f 3.55 .
15 N 4e 19 N 4f 3.31 .
15 N 4e 20 N 4f 3.31 .
16 N 4e 17 N 4f 3.55 .
16 N 4e 18 N 4f 3.55 .
16 N 4e 19 N 4f 3.31 .
16 N 4e 20 N 4f 3.31 .
17 N 4f 18 N 4f 2.30 .
17 N 4f 19 N 4f 3.35 .
17 N 4f 20 N 4f 4.09 .
18 N 4f 19 N 4f 4.09 .
18 N 4f 20 N 4f 3.35 .
19 N 4f 20 N 4f 2.30 .
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-1247508
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