Material:

Mn5CuN4

ID:

MMD-2984

Explore database:

Compounds with the same formula: Mn5CuN4 (1 entry found)
Compounds with the same elements: Mn-Cu-N (5 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

Mn5CuN4

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)

5.6442

b (Å)

7.8347

c (Å)

4.6531

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

205.764

Density (g/cm3)

6.363

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-6.2 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: Mn5CuN4

1 entry found

Compounds with the same elements: Mn-Cu-N

5 entries found

Binary compounds in Mn-Cu system

2 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Cu-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

13.06 μB/cell

Averaged magnetic moment

0.65 μB/atom

Magnetic polarization, Js = μ0Ms

0.74 T (= 588.9 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 0.748973 0.235975 0.313663 1.68 . .
2 Mn 8g 0.748973 0.235975 0.686337 1.68 . .
3 Mn 8g 0.748973 0.764025 0.313663 1.68 . .
4 Mn 8g 0.748973 0.764025 0.686337 1.68 . .
5 Mn 8g 0.251027 0.264025 0.186337 1.68 . .
6 Mn 8g 0.251027 0.264025 0.813663 1.68 . .
7 Mn 8g 0.251027 0.735975 0.186337 1.68 . .
8 Mn 8g 0.251027 0.735975 0.813663 1.68 . .
9 Mn 2a 0.246524 0.500000 0.500000 -1.25 . .
10 Mn 2a 0.753476 0.000000 0.000000 -1.25 . .
11 Cu 2b 0.293409 0.000000 0.500000 0.06 . .
12 Cu 2b 0.706591 0.500000 0.000000 0.06 . .
13 N 4e 0.983648 0.748568 0.500000 -0.01 . .
14 N 4e 0.983648 0.251432 0.500000 -0.01 . .
15 N 4e 0.016352 0.751432 0.000000 -0.01 . .
16 N 4e 0.016352 0.248568 0.000000 -0.01 . .
17 N 4f 0.488010 0.500000 0.299945 -0.06 . .
18 N 4f 0.488010 0.500000 0.700055 -0.06 . .
19 N 4f 0.511990 0.000000 0.200055 -0.06 . .
20 N 4f 0.511990 0.000000 0.799945 -0.06 . .
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 1.73 .
1 Mn 8g 3 Mn 8g 3.70 .
1 Mn 8g 4 Mn 8g 4.08 .
1 Mn 8g 5 Mn 8g 2.88 .
1 Mn 8g 6 Mn 8g 3.66 .
1 Mn 8g 7 Mn 8g 4.86 .
1 Mn 8g 8 Mn 8g 5.35 .
1 Mn 8g 9 Mn 2a 3.59 .
1 Mn 8g 10 Mn 2a 2.36 .
1 Mn 8g 11 Cu 2b 3.28 .
1 Mn 8g 12 Cu 2b 2.54 .
1 Mn 8g 13 N 4e 4.13 .
1 Mn 8g 14 N 4e 1.59 .
1 Mn 8g 15 N 4e 4.34 .
1 Mn 8g 16 N 4e 2.10 .
1 Mn 8g 17 N 4f 2.54 .
1 Mn 8g 18 N 4f 3.11 .
1 Mn 8g 19 N 4f 2.34 .
1 Mn 8g 20 N 4f 3.21 .
2 Mn 8g 3 Mn 8g 4.08 .
2 Mn 8g 4 Mn 8g 3.70 .
2 Mn 8g 5 Mn 8g 3.66 .
2 Mn 8g 6 Mn 8g 2.88 .
2 Mn 8g 7 Mn 8g 5.35 .
2 Mn 8g 8 Mn 8g 4.86 .
2 Mn 8g 9 Mn 2a 3.59 .
2 Mn 8g 10 Mn 2a 2.36 .
2 Mn 8g 11 Cu 2b 3.28 .
2 Mn 8g 12 Cu 2b 2.54 .
2 Mn 8g 13 N 4e 4.13 .
2 Mn 8g 14 N 4e 1.59 .
2 Mn 8g 15 N 4e 4.34 .
2 Mn 8g 16 N 4e 2.10 .
2 Mn 8g 17 N 4f 3.11 .
2 Mn 8g 18 N 4f 2.54 .
2 Mn 8g 19 N 4f 3.21 .
2 Mn 8g 20 N 4f 2.34 .
3 Mn 8g 4 Mn 8g 1.73 .
3 Mn 8g 5 Mn 8g 4.86 .
3 Mn 8g 6 Mn 8g 5.35 .
3 Mn 8g 7 Mn 8g 2.88 .
3 Mn 8g 8 Mn 8g 3.66 .
3 Mn 8g 9 Mn 2a 3.59 .
3 Mn 8g 10 Mn 2a 2.36 .
3 Mn 8g 11 Cu 2b 3.28 .
3 Mn 8g 12 Cu 2b 2.54 .
3 Mn 8g 13 N 4e 1.59 .
3 Mn 8g 14 N 4e 4.13 .
3 Mn 8g 15 N 4e 2.10 .
3 Mn 8g 16 N 4e 4.34 .
3 Mn 8g 17 N 4f 2.54 .
3 Mn 8g 18 N 4f 3.11 .
3 Mn 8g 19 N 4f 2.34 .
3 Mn 8g 20 N 4f 3.21 .
4 Mn 8g 5 Mn 8g 5.35 .
4 Mn 8g 6 Mn 8g 4.86 .
4 Mn 8g 7 Mn 8g 3.66 .
4 Mn 8g 8 Mn 8g 2.88 .
4 Mn 8g 9 Mn 2a 3.59 .
4 Mn 8g 10 Mn 2a 2.36 .
4 Mn 8g 11 Cu 2b 3.28 .
4 Mn 8g 12 Cu 2b 2.54 .
4 Mn 8g 13 N 4e 1.59 .
4 Mn 8g 14 N 4e 4.13 .
4 Mn 8g 15 N 4e 2.10 .
4 Mn 8g 16 N 4e 4.34 .
4 Mn 8g 17 N 4f 3.11 .
4 Mn 8g 18 N 4f 2.54 .
4 Mn 8g 19 N 4f 3.21 .
4 Mn 8g 20 N 4f 2.34 .
5 Mn 8g 6 Mn 8g 1.73 .
5 Mn 8g 7 Mn 8g 3.70 .
5 Mn 8g 8 Mn 8g 4.08 .
5 Mn 8g 9 Mn 2a 2.36 .
5 Mn 8g 10 Mn 2a 3.59 .
5 Mn 8g 11 Cu 2b 2.54 .
5 Mn 8g 12 Cu 2b 3.28 .
5 Mn 8g 13 N 4e 4.34 .
5 Mn 8g 14 N 4e 2.10 .
5 Mn 8g 15 N 4e 4.13 .
5 Mn 8g 16 N 4e 1.59 .
5 Mn 8g 17 N 4f 2.34 .
5 Mn 8g 18 N 4f 3.21 .
5 Mn 8g 19 N 4f 2.54 .
5 Mn 8g 20 N 4f 3.11 .
6 Mn 8g 7 Mn 8g 4.08 .
6 Mn 8g 8 Mn 8g 3.70 .
6 Mn 8g 9 Mn 2a 2.36 .
6 Mn 8g 10 Mn 2a 3.59 .
6 Mn 8g 11 Cu 2b 2.54 .
6 Mn 8g 12 Cu 2b 3.28 .
6 Mn 8g 13 N 4e 4.34 .
6 Mn 8g 14 N 4e 2.10 .
6 Mn 8g 15 N 4e 4.13 .
6 Mn 8g 16 N 4e 1.59 .
6 Mn 8g 17 N 4f 3.21 .
6 Mn 8g 18 N 4f 2.34 .
6 Mn 8g 19 N 4f 3.11 .
6 Mn 8g 20 N 4f 2.54 .
7 Mn 8g 8 Mn 8g 1.73 .
7 Mn 8g 9 Mn 2a 2.36 .
7 Mn 8g 10 Mn 2a 3.59 .
7 Mn 8g 11 Cu 2b 2.54 .
7 Mn 8g 12 Cu 2b 3.28 .
7 Mn 8g 13 N 4e 2.10 .
7 Mn 8g 14 N 4e 4.34 .
7 Mn 8g 15 N 4e 1.59 .
7 Mn 8g 16 N 4e 4.13 .
7 Mn 8g 17 N 4f 2.34 .
7 Mn 8g 18 N 4f 3.21 .
7 Mn 8g 19 N 4f 2.54 .
7 Mn 8g 20 N 4f 3.11 .
8 Mn 8g 9 Mn 2a 2.36 .
8 Mn 8g 10 Mn 2a 3.59 .
8 Mn 8g 11 Cu 2b 2.54 .
8 Mn 8g 12 Cu 2b 3.28 .
8 Mn 8g 13 N 4e 2.10 .
8 Mn 8g 14 N 4e 4.34 .
8 Mn 8g 15 N 4e 1.59 .
8 Mn 8g 16 N 4e 4.13 .
8 Mn 8g 17 N 4f 3.21 .
8 Mn 8g 18 N 4f 2.34 .
8 Mn 8g 19 N 4f 3.11 .
8 Mn 8g 20 N 4f 2.54 .
9 Mn 2a 10 Mn 2a 5.34 .
9 Mn 2a 11 Cu 2b 3.93 .
9 Mn 2a 12 Cu 2b 3.49 .
9 Mn 2a 13 N 4e 2.45 .
9 Mn 2a 14 N 4e 2.45 .
9 Mn 2a 15 N 4e 3.31 .
9 Mn 2a 16 N 4e 3.31 .
9 Mn 2a 17 N 4f 1.65 .
9 Mn 2a 18 N 4f 1.65 .
9 Mn 2a 19 N 4f 4.42 .
9 Mn 2a 20 N 4f 4.42 .
10 Mn 2a 11 Cu 2b 3.49 .
10 Mn 2a 12 Cu 2b 3.93 .
10 Mn 2a 13 N 4e 3.31 .
10 Mn 2a 14 N 4e 3.31 .
10 Mn 2a 15 N 4e 2.45 .
10 Mn 2a 16 N 4e 2.45 .
10 Mn 2a 17 N 4f 4.42 .
10 Mn 2a 18 N 4f 4.42 .
10 Mn 2a 19 N 4f 1.65 .
10 Mn 2a 20 N 4f 1.65 .
11 Cu 2b 12 Cu 2b 5.12 .
11 Cu 2b 13 N 4e 2.63 .
11 Cu 2b 14 N 4e 2.63 .
11 Cu 2b 15 N 4e 3.41 .
11 Cu 2b 16 N 4e 3.41 .
11 Cu 2b 17 N 4f 4.17 .
11 Cu 2b 18 N 4f 4.17 .
11 Cu 2b 19 N 4f 1.86 .
11 Cu 2b 20 N 4f 1.86 .
12 Cu 2b 13 N 4e 3.41 .
12 Cu 2b 14 N 4e 3.41 .
12 Cu 2b 15 N 4e 2.63 .
12 Cu 2b 16 N 4e 2.63 .
12 Cu 2b 17 N 4f 1.86 .
12 Cu 2b 18 N 4f 1.86 .
12 Cu 2b 19 N 4f 4.17 .
12 Cu 2b 20 N 4f 4.17 .
13 N 4e 14 N 4e 3.89 .
13 N 4e 15 N 4e 2.33 .
13 N 4e 16 N 4e 4.56 .
13 N 4e 17 N 4f 3.53 .
13 N 4e 18 N 4f 3.53 .
13 N 4e 19 N 4f 3.59 .
13 N 4e 20 N 4f 3.59 .
14 N 4e 15 N 4e 4.56 .
14 N 4e 16 N 4e 2.33 .
14 N 4e 17 N 4f 3.53 .
14 N 4e 18 N 4f 3.53 .
14 N 4e 19 N 4f 3.59 .
14 N 4e 20 N 4f 3.59 .
15 N 4e 16 N 4e 3.89 .
15 N 4e 17 N 4f 3.59 .
15 N 4e 18 N 4f 3.59 .
15 N 4e 19 N 4f 3.53 .
15 N 4e 20 N 4f 3.53 .
16 N 4e 17 N 4f 3.59 .
16 N 4e 18 N 4f 3.59 .
16 N 4e 19 N 4f 3.53 .
16 N 4e 20 N 4f 3.53 .
17 N 4f 18 N 4f 1.86 .
17 N 4f 19 N 4f 3.95 .
17 N 4f 20 N 4f 4.56 .
18 N 4f 19 N 4f 4.56 .
18 N 4f 20 N 4f 3.95 .
19 N 4f 20 N 4f 1.86 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1246923
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