Material:

Mn2CoN2

ID:

MMD-2709

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

orthorhombic

Space group number

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

Mn2CoN2

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

7.3131

b (Å)

5.9630

c (Å)

5.0360

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

219.607

Density (g/cm3)

5.953

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

88.2 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: 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

8.77 μB/cell

Averaged magnetic moment

0.44 μB/atom

Magnetic polarization, Js = μ0Ms

0.47 T (= 374.0 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 8b 0.075967 0.171680 0.154230 1.10 . .
2 Mn 8b 0.075967 0.828320 0.154230 1.10 . .
3 Mn 8b 0.924033 0.828320 0.654230 1.10 . .
4 Mn 8b 0.924033 0.171680 0.654230 1.10 . .
5 Mn 8b 0.575967 0.671680 0.154230 1.10 . .
6 Mn 8b 0.575967 0.328320 0.154230 1.10 . .
7 Mn 8b 0.424033 0.328320 0.654230 1.10 . .
8 Mn 8b 0.424033 0.671680 0.654230 1.10 . .
9 Co 4a 0.818382 0.500000 0.450028 -0.33 . .
10 Co 4a 0.181618 0.500000 0.950028 -0.33 . .
11 Co 4a 0.318382 0.000000 0.450028 -0.33 . .
12 Co 4a 0.681618 0.000000 0.950028 -0.32 . .
13 N 8b 0.156769 0.269563 0.823956 -0.07 . .
14 N 8b 0.156769 0.730437 0.823956 -0.07 . .
15 N 8b 0.843231 0.730437 0.323956 -0.07 . .
16 N 8b 0.843231 0.269563 0.323956 -0.07 . .
17 N 8b 0.656769 0.769563 0.823956 -0.07 . .
18 N 8b 0.656769 0.230437 0.823956 -0.07 . .
19 N 8b 0.343231 0.230437 0.323956 -0.07 . .
20 N 8b 0.343231 0.769563 0.323956 -0.07 . .
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 8b 2 Mn 8b 2.05 .
1 Mn 8b 3 Mn 8b 3.43 .
1 Mn 8b 4 Mn 8b 2.75 .
1 Mn 8b 5 Mn 8b 4.72 .
1 Mn 8b 6 Mn 8b 3.77 .
1 Mn 8b 7 Mn 8b 3.70 .
1 Mn 8b 8 Mn 8b 4.66 .
1 Mn 8b 9 Co 4a 3.10 .
1 Mn 8b 10 Co 4a 2.34 .
1 Mn 8b 11 Co 4a 2.53 .
1 Mn 8b 12 Co 4a 3.23 .
1 Mn 8b 13 N 8b 1.86 .
1 Mn 8b 14 N 8b 3.17 .
1 Mn 8b 15 N 8b 3.25 .
1 Mn 8b 16 N 8b 1.99 .
1 Mn 8b 17 N 8b 4.23 .
1 Mn 8b 18 N 8b 3.51 .
1 Mn 8b 19 N 8b 2.16 .
1 Mn 8b 20 N 8b 3.21 .
2 Mn 8b 3 Mn 8b 2.75 .
2 Mn 8b 4 Mn 8b 3.43 .
2 Mn 8b 5 Mn 8b 3.77 .
2 Mn 8b 6 Mn 8b 4.72 .
2 Mn 8b 7 Mn 8b 4.66 .
2 Mn 8b 8 Mn 8b 3.70 .
2 Mn 8b 9 Co 4a 3.10 .
2 Mn 8b 10 Co 4a 2.34 .
2 Mn 8b 11 Co 4a 2.53 .
2 Mn 8b 12 Co 4a 3.23 .
2 Mn 8b 13 N 8b 3.17 .
2 Mn 8b 14 N 8b 1.86 .
2 Mn 8b 15 N 8b 1.99 .
2 Mn 8b 16 N 8b 3.25 .
2 Mn 8b 17 N 8b 3.51 .
2 Mn 8b 18 N 8b 4.23 .
2 Mn 8b 19 N 8b 3.21 .
2 Mn 8b 20 N 8b 2.16 .
3 Mn 8b 4 Mn 8b 2.05 .
3 Mn 8b 5 Mn 8b 3.70 .
3 Mn 8b 6 Mn 8b 4.66 .
3 Mn 8b 7 Mn 8b 4.72 .
3 Mn 8b 8 Mn 8b 3.77 .
3 Mn 8b 9 Co 4a 2.34 .
3 Mn 8b 10 Co 4a 3.10 .
3 Mn 8b 11 Co 4a 3.23 .
3 Mn 8b 12 Co 4a 2.53 .
3 Mn 8b 13 N 8b 3.25 .
3 Mn 8b 14 N 8b 1.99 .
3 Mn 8b 15 N 8b 1.86 .
3 Mn 8b 16 N 8b 3.17 .
3 Mn 8b 17 N 8b 2.16 .
3 Mn 8b 18 N 8b 3.21 .
3 Mn 8b 19 N 8b 4.23 .
3 Mn 8b 20 N 8b 3.51 .
4 Mn 8b 5 Mn 8b 4.66 .
4 Mn 8b 6 Mn 8b 3.70 .
4 Mn 8b 7 Mn 8b 3.77 .
4 Mn 8b 8 Mn 8b 4.72 .
4 Mn 8b 9 Co 4a 2.34 .
4 Mn 8b 10 Co 4a 3.10 .
4 Mn 8b 11 Co 4a 3.23 .
4 Mn 8b 12 Co 4a 2.53 .
4 Mn 8b 13 N 8b 1.99 .
4 Mn 8b 14 N 8b 3.25 .
4 Mn 8b 15 N 8b 3.17 .
4 Mn 8b 16 N 8b 1.86 .
4 Mn 8b 17 N 8b 3.21 .
4 Mn 8b 18 N 8b 2.16 .
4 Mn 8b 19 N 8b 3.51 .
4 Mn 8b 20 N 8b 4.23 .
5 Mn 8b 6 Mn 8b 2.05 .
5 Mn 8b 7 Mn 8b 3.43 .
5 Mn 8b 8 Mn 8b 2.75 .
5 Mn 8b 9 Co 4a 2.53 .
5 Mn 8b 10 Co 4a 3.23 .
5 Mn 8b 11 Co 4a 3.10 .
5 Mn 8b 12 Co 4a 2.34 .
5 Mn 8b 13 N 8b 4.23 .
5 Mn 8b 14 N 8b 3.51 .
5 Mn 8b 15 N 8b 2.16 .
5 Mn 8b 16 N 8b 3.21 .
5 Mn 8b 17 N 8b 1.86 .
5 Mn 8b 18 N 8b 3.17 .
5 Mn 8b 19 N 8b 3.25 .
5 Mn 8b 20 N 8b 1.99 .
6 Mn 8b 7 Mn 8b 2.75 .
6 Mn 8b 8 Mn 8b 3.43 .
6 Mn 8b 9 Co 4a 2.53 .
6 Mn 8b 10 Co 4a 3.23 .
6 Mn 8b 11 Co 4a 3.10 .
6 Mn 8b 12 Co 4a 2.34 .
6 Mn 8b 13 N 8b 3.51 .
6 Mn 8b 14 N 8b 4.23 .
6 Mn 8b 15 N 8b 3.21 .
6 Mn 8b 16 N 8b 2.16 .
6 Mn 8b 17 N 8b 3.17 .
6 Mn 8b 18 N 8b 1.86 .
6 Mn 8b 19 N 8b 1.99 .
6 Mn 8b 20 N 8b 3.25 .
7 Mn 8b 8 Mn 8b 2.05 .
7 Mn 8b 9 Co 4a 3.23 .
7 Mn 8b 10 Co 4a 2.53 .
7 Mn 8b 11 Co 4a 2.34 .
7 Mn 8b 12 Co 4a 3.10 .
7 Mn 8b 13 N 8b 2.16 .
7 Mn 8b 14 N 8b 3.21 .
7 Mn 8b 15 N 8b 4.23 .
7 Mn 8b 16 N 8b 3.51 .
7 Mn 8b 17 N 8b 3.25 .
7 Mn 8b 18 N 8b 1.99 .
7 Mn 8b 19 N 8b 1.86 .
7 Mn 8b 20 N 8b 3.17 .
8 Mn 8b 9 Co 4a 3.23 .
8 Mn 8b 10 Co 4a 2.53 .
8 Mn 8b 11 Co 4a 2.34 .
8 Mn 8b 12 Co 4a 3.10 .
8 Mn 8b 13 N 8b 3.21 .
8 Mn 8b 14 N 8b 2.16 .
8 Mn 8b 15 N 8b 3.51 .
8 Mn 8b 16 N 8b 4.23 .
8 Mn 8b 17 N 8b 1.99 .
8 Mn 8b 18 N 8b 3.25 .
8 Mn 8b 19 N 8b 3.17 .
8 Mn 8b 20 N 8b 1.86 .
9 Co 4a 10 Co 4a 3.66 .
9 Co 4a 11 Co 4a 4.72 .
9 Co 4a 12 Co 4a 4.03 .
9 Co 4a 13 N 8b 3.40 .
9 Co 4a 14 N 8b 3.40 .
9 Co 4a 15 N 8b 1.52 .
9 Co 4a 16 N 8b 1.52 .
9 Co 4a 17 N 8b 2.74 .
9 Co 4a 18 N 8b 2.74 .
9 Co 4a 19 N 8b 3.88 .
9 Co 4a 20 N 8b 3.88 .
10 Co 4a 11 Co 4a 4.03 .
10 Co 4a 12 Co 4a 4.72 .
10 Co 4a 13 N 8b 1.52 .
10 Co 4a 14 N 8b 1.52 .
10 Co 4a 15 N 8b 3.40 .
10 Co 4a 16 N 8b 3.40 .
10 Co 4a 17 N 8b 3.88 .
10 Co 4a 18 N 8b 3.88 .
10 Co 4a 19 N 8b 2.74 .
10 Co 4a 20 N 8b 2.74 .
11 Co 4a 12 Co 4a 3.66 .
11 Co 4a 13 N 8b 2.74 .
11 Co 4a 14 N 8b 2.74 .
11 Co 4a 15 N 8b 3.88 .
11 Co 4a 16 N 8b 3.88 .
11 Co 4a 17 N 8b 3.40 .
11 Co 4a 18 N 8b 3.40 .
11 Co 4a 19 N 8b 1.52 .
11 Co 4a 20 N 8b 1.52 .
12 Co 4a 13 N 8b 3.88 .
12 Co 4a 14 N 8b 3.88 .
12 Co 4a 15 N 8b 2.74 .
12 Co 4a 16 N 8b 2.74 .
12 Co 4a 17 N 8b 1.52 .
12 Co 4a 18 N 8b 1.52 .
12 Co 4a 19 N 8b 3.40 .
12 Co 4a 20 N 8b 3.40 .
13 N 8b 14 N 8b 2.75 .
13 N 8b 15 N 8b 4.38 .
13 N 8b 16 N 8b 3.41 .
13 N 8b 17 N 8b 4.72 .
13 N 8b 18 N 8b 3.66 .
13 N 8b 19 N 8b 2.87 .
13 N 8b 20 N 8b 4.13 .
14 N 8b 15 N 8b 3.41 .
14 N 8b 16 N 8b 4.38 .
14 N 8b 17 N 8b 3.66 .
14 N 8b 18 N 8b 4.72 .
14 N 8b 19 N 8b 4.13 .
14 N 8b 20 N 8b 2.87 .
15 N 8b 16 N 8b 2.75 .
15 N 8b 17 N 8b 2.87 .
15 N 8b 18 N 8b 4.13 .
15 N 8b 19 N 8b 4.72 .
15 N 8b 20 N 8b 3.66 .
16 N 8b 17 N 8b 4.13 .
16 N 8b 18 N 8b 2.87 .
16 N 8b 19 N 8b 3.66 .
16 N 8b 20 N 8b 4.72 .
17 N 8b 18 N 8b 2.75 .
17 N 8b 19 N 8b 4.38 .
17 N 8b 20 N 8b 3.41 .
18 N 8b 19 N 8b 3.41 .
18 N 8b 20 N 8b 4.38 .
19 N 8b 20 N 8b 2.75 .
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-1246667
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