Material:

Mn2CoN2

ID:

MMD-2679

Explore database:

Compounds with the same formula: Mn2CoN2 (3 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Mn2CoN2

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)

4.9151

b (Å)

3.5721

c (Å)

5.7299

α (deg.)

90.000

β (deg.)

105.246

γ (deg.)

90.000

Volume (Å3)

97.061

Density (g/cm3)

6.735

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-17.8 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: Mn2CoN2

3 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

2.78 μB/cell

Averaged magnetic moment

0.28 μB/atom

Magnetic polarization, Js = μ0Ms

0.33 T (= 262.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.20 MJ/m3 (= 0.72 meV/cell)

Magnetic anisotropy constant, Kb-c

0.47 MJ/m3 (= 0.29 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.72 MJ/m3 (= -0.44 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

3.15

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4i 0.130314 0.500000 0.842830 0.56 . .
2 Mn 4i 0.869686 0.500000 0.157170 0.56 . .
3 Mn 4i 0.630314 0.000000 0.842830 0.56 . .
4 Mn 4i 0.369686 0.000000 0.157170 0.56 . .
5 Co 2c 0.000000 0.000000 0.500000 0.16 . .
6 Co 2c 0.500000 0.500000 0.500000 0.16 . .
7 N 4i 0.254387 0.500000 0.197292 -0.04 . .
8 N 4i 0.745613 0.500000 0.802708 -0.04 . .
9 N 4i 0.754387 0.000000 0.197292 -0.04 . .
10 N 4i 0.245613 0.000000 0.802708 -0.04 . .
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 4i 2 Mn 4i 2.47 .
1 Mn 4i 3 Mn 4i 3.04 .
1 Mn 4i 4 Mn 4i 2.59 .
1 Mn 4i 5 Co 2c 2.61 .
1 Mn 4i 6 Co 2c 3.01 .
1 Mn 4i 7 N 4i 1.96 .
1 Mn 4i 8 N 4i 1.84 .
1 Mn 4i 9 N 4i 3.56 .
1 Mn 4i 10 N 4i 1.91 .
2 Mn 4i 3 Mn 4i 2.59 .
2 Mn 4i 4 Mn 4i 3.04 .
2 Mn 4i 5 Co 2c 2.61 .
2 Mn 4i 6 Co 2c 3.01 .
2 Mn 4i 7 N 4i 1.84 .
2 Mn 4i 8 N 4i 1.96 .
2 Mn 4i 9 N 4i 1.91 .
2 Mn 4i 10 N 4i 3.56 .
3 Mn 4i 4 Mn 4i 2.47 .
3 Mn 4i 5 Co 2c 3.01 .
3 Mn 4i 6 Co 2c 2.61 .
3 Mn 4i 7 N 4i 3.56 .
3 Mn 4i 8 N 4i 1.91 .
3 Mn 4i 9 N 4i 1.96 .
3 Mn 4i 10 N 4i 1.84 .
4 Mn 4i 5 Co 2c 3.01 .
4 Mn 4i 6 Co 2c 2.61 .
4 Mn 4i 7 N 4i 1.91 .
4 Mn 4i 8 N 4i 3.56 .
4 Mn 4i 9 N 4i 1.84 .
4 Mn 4i 10 N 4i 1.96 .
5 Co 2c 6 Co 2c 3.04 .
5 Co 2c 7 N 4i 2.98 .
5 Co 2c 8 N 4i 2.98 .
5 Co 2c 9 N 4i 1.83 .
5 Co 2c 10 N 4i 1.83 .
6 Co 2c 7 N 4i 1.83 .
6 Co 2c 8 N 4i 1.83 .
6 Co 2c 9 N 4i 2.98 .
6 Co 2c 10 N 4i 2.98 .
7 N 4i 8 N 4i 2.90 .
7 N 4i 9 N 4i 3.04 .
7 N 4i 10 N 4i 2.87 .
8 N 4i 9 N 4i 2.87 .
8 N 4i 10 N 4i 3.04 .
9 N 4i 10 N 4i 2.90 .
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) = (12, 14, 10) 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-1245700
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