Material:

Mn2CoN2

ID:

MMD-2706

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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

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)

2.8678

b (Å)

2.8678

c (Å)

11.4921

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

94.512

Density (g/cm3)

6.916

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-173.1 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

13.07 μB/cell

Averaged magnetic moment

1.31 μB/atom

Magnetic polarization, Js = μ0Ms

1.61 T (= 1281.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.23 MJ/m3 (= -0.13 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.33

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4e 0.000000 0.000000 0.151545 2.60 . .
2 Mn 4e 0.000000 0.000000 0.848455 2.60 . .
3 Mn 4e 0.500000 0.500000 0.651545 2.60 . .
4 Mn 4e 0.500000 0.500000 0.348455 2.60 . .
5 Co 2b 0.500000 0.500000 0.000000 0.85 . .
6 Co 2b 0.000000 0.000000 0.500000 0.85 . .
7 N 4e 0.500000 0.500000 0.162601 -0.04 . .
8 N 4e 0.500000 0.500000 0.837399 -0.04 . .
9 N 4e 0.000000 0.000000 0.662601 -0.04 . .
10 N 4e 0.000000 0.000000 0.337399 -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 4e 2 Mn 4e 3.48 .
1 Mn 4e 3 Mn 4e 6.09 .
1 Mn 4e 4 Mn 4e 3.04 .
1 Mn 4e 5 Co 2b 2.67 .
1 Mn 4e 6 Co 2b 4.00 .
1 Mn 4e 7 N 4e 2.03 .
1 Mn 4e 8 N 4e 4.14 .
1 Mn 4e 9 N 4e 5.62 .
1 Mn 4e 10 N 4e 2.14 .
2 Mn 4e 3 Mn 4e 3.04 .
2 Mn 4e 4 Mn 4e 6.09 .
2 Mn 4e 5 Co 2b 2.67 .
2 Mn 4e 6 Co 2b 4.00 .
2 Mn 4e 7 N 4e 4.14 .
2 Mn 4e 8 N 4e 2.03 .
2 Mn 4e 9 N 4e 2.14 .
2 Mn 4e 10 N 4e 5.62 .
3 Mn 4e 4 Mn 4e 3.48 .
3 Mn 4e 5 Co 2b 4.00 .
3 Mn 4e 6 Co 2b 2.67 .
3 Mn 4e 7 N 4e 5.62 .
3 Mn 4e 8 N 4e 2.14 .
3 Mn 4e 9 N 4e 2.03 .
3 Mn 4e 10 N 4e 4.14 .
4 Mn 4e 5 Co 2b 4.00 .
4 Mn 4e 6 Co 2b 2.67 .
4 Mn 4e 7 N 4e 2.14 .
4 Mn 4e 8 N 4e 5.62 .
4 Mn 4e 9 N 4e 4.14 .
4 Mn 4e 10 N 4e 2.03 .
5 Co 2b 6 Co 2b 6.09 .
5 Co 2b 7 N 4e 1.87 .
5 Co 2b 8 N 4e 1.87 .
5 Co 2b 9 N 4e 4.38 .
5 Co 2b 10 N 4e 4.38 .
6 Co 2b 7 N 4e 4.38 .
6 Co 2b 8 N 4e 4.38 .
6 Co 2b 9 N 4e 1.87 .
6 Co 2b 10 N 4e 1.87 .
7 N 4e 8 N 4e 3.74 .
7 N 4e 9 N 4e 6.09 .
7 N 4e 10 N 4e 2.85 .
8 N 4e 9 N 4e 2.85 .
8 N 4e 10 N 4e 6.09 .
9 N 4e 10 N 4e 3.74 .
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-1246571
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