Material:

Mn(CoN)2

ID:

MMD-2675

Explore database:

Compounds with the same formula: Mn(CoN)2 (2 entries 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

Mn(CoN)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.8117

b (Å)

11.5248

c (Å)

2.8422

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

92.100

Density (g/cm3)

7.241

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

191.4 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: Mn(CoN)2

2 entries 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

5.30 μB/cell

Averaged magnetic moment

0.53 μB/atom

Magnetic polarization, Js = μ0Ms

0.67 T (= 533.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.27 MJ/m3 (= -0.16 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.45 MJ/m3 (= -0.26 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.17 MJ/m3 (= -0.10 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.88

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2a 0.500000 0.167154 0.500000 2.17 . .
2 Mn 2a 0.000000 0.832846 0.000000 2.17 . .
3 Co 4e 0.500000 0.287826 0.838417 0.11 . .
4 Co 4e 0.500000 0.287826 0.161583 0.11 . .
5 Co 4e 0.000000 0.712174 0.661583 0.11 . .
6 Co 4e 0.000000 0.712174 0.338417 0.11 . .
7 N 4e 0.500000 0.246232 0.339891 -0.06 . .
8 N 4e 0.500000 0.246232 0.660109 -0.06 . .
9 N 4e 0.000000 0.753768 0.160109 -0.06 . .
10 N 4e 0.000000 0.753768 0.839891 -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 2a 2 Mn 2a 4.34 .
1 Mn 2a 3 Co 4e 1.69 .
1 Mn 2a 4 Co 4e 1.69 .
1 Mn 2a 5 Co 4e 5.45 .
1 Mn 2a 6 Co 4e 5.45 .
1 Mn 2a 7 N 4e 1.02 .
1 Mn 2a 8 N 4e 1.02 .
1 Mn 2a 9 N 4e 5.06 .
1 Mn 2a 10 N 4e 5.06 .
2 Mn 2a 3 Co 4e 5.45 .
2 Mn 2a 4 Co 4e 5.45 .
2 Mn 2a 5 Co 4e 1.69 .
2 Mn 2a 6 Co 4e 1.69 .
2 Mn 2a 7 N 4e 5.06 .
2 Mn 2a 8 N 4e 5.06 .
2 Mn 2a 9 N 4e 1.02 .
2 Mn 2a 10 N 4e 1.02 .
3 Co 4e 4 Co 4e 0.92 .
3 Co 4e 5 Co 4e 5.11 .
3 Co 4e 6 Co 4e 5.28 .
3 Co 4e 7 N 4e 1.50 .
3 Co 4e 8 N 4e 0.70 .
3 Co 4e 9 N 4e 5.63 .
3 Co 4e 10 N 4e 5.55 .
4 Co 4e 5 Co 4e 5.28 .
4 Co 4e 6 Co 4e 5.11 .
4 Co 4e 7 N 4e 0.70 .
4 Co 4e 8 N 4e 1.50 .
4 Co 4e 9 N 4e 5.55 .
4 Co 4e 10 N 4e 5.63 .
5 Co 4e 6 Co 4e 0.92 .
5 Co 4e 7 N 4e 5.63 .
5 Co 4e 8 N 4e 5.55 .
5 Co 4e 9 N 4e 1.50 .
5 Co 4e 10 N 4e 0.70 .
6 Co 4e 7 N 4e 5.55 .
6 Co 4e 8 N 4e 5.63 .
6 Co 4e 9 N 4e 0.70 .
6 Co 4e 10 N 4e 1.50 .
7 N 4e 8 N 4e 0.91 .
7 N 4e 9 N 4e 5.87 .
7 N 4e 10 N 4e 6.02 .
8 N 4e 9 N 4e 6.02 .
8 N 4e 10 N 4e 5.87 .
9 N 4e 10 N 4e 0.91 .
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) = (22, 22, 6) 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-1245606
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