Material:

Mn(CoN)4

ID:

MMD-2691

Explore database:

Compounds with the same formula: Mn(CoN)4 (1 entry 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Mn(CoN)4

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

4.7942

b (Å)

4.8122

c (Å)

7.6468

α (deg.)

85.261

β (deg.)

71.978

γ (deg.)

73.349

Volume (Å3)

160.724

Density (g/cm3)

7.164

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

174.8 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: Mn(CoN)4

1 entry 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

0.27 μB/cell

Averaged magnetic moment

0.02 μB/atom

Magnetic polarization, Js = μ0Ms

0.02 T (= 15.9 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 2i 0.624676 0.304347 0.777893 0.18 . .
2 Mn 2i 0.375324 0.695653 0.222107 0.18 . .
3 Co 2i 0.856537 0.240215 0.217177 -0.03 . .
4 Co 2i 0.143463 0.759785 0.782823 -0.03 . .
5 Co 2i 0.194001 0.259354 0.948711 -0.02 . .
6 Co 2i 0.805999 0.740646 0.051289 -0.02 . .
7 Co 2i 0.004475 0.219049 0.572910 -0.00 . .
8 Co 2i 0.995525 0.780951 0.427090 -0.00 . .
9 Co 2i 0.522670 0.730534 0.582905 0.00 . .
10 Co 2i 0.477330 0.269466 0.417095 0.00 . .
11 N 2i 0.326928 0.022711 0.617392 -0.00 . .
12 N 2i 0.673072 0.977289 0.382608 -0.00 . .
13 N 2i 0.810172 0.131581 0.983818 -0.00 . .
14 N 2i 0.189828 0.868419 0.016182 -0.00 . .
15 N 2i 0.471006 0.571626 0.837569 -0.00 . .
16 N 2i 0.528994 0.428374 0.162431 -0.00 . .
17 N 2i 0.181426 0.490391 0.392092 -0.00 . .
18 N 2i 0.818574 0.509609 0.607908 -0.00 . .
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 2i 2 Mn 2i 3.71 .
1 Mn 2i 3 Co 2i 3.82 .
1 Mn 2i 4 Co 2i 2.68 .
1 Mn 2i 5 Co 2i 2.13 .
1 Mn 2i 6 Co 2i 3.36 .
1 Mn 2i 7 Co 2i 1.96 .
1 Mn 2i 8 Co 2i 3.51 .
1 Mn 2i 9 Co 2i 2.46 .
1 Mn 2i 10 Co 2i 3.08 .
1 Mn 2i 11 N 2i 2.80 .
1 Mn 2i 12 N 2i 3.44 .
1 Mn 2i 13 N 2i 2.05 .
1 Mn 2i 14 N 2i 3.20 .
1 Mn 2i 15 N 2i 1.32 .
1 Mn 2i 16 N 2i 2.92 .
1 Mn 2i 17 N 2i 3.56 .
1 Mn 2i 18 N 2i 1.76 .
2 Mn 2i 3 Co 2i 2.68 .
2 Mn 2i 4 Co 2i 3.82 .
2 Mn 2i 5 Co 2i 3.36 .
2 Mn 2i 6 Co 2i 2.13 .
2 Mn 2i 7 Co 2i 3.51 .
2 Mn 2i 8 Co 2i 1.96 .
2 Mn 2i 9 Co 2i 3.08 .
2 Mn 2i 10 Co 2i 2.46 .
2 Mn 2i 11 N 2i 3.44 .
2 Mn 2i 12 N 2i 2.80 .
2 Mn 2i 13 N 2i 3.20 .
2 Mn 2i 14 N 2i 2.05 .
2 Mn 2i 15 N 2i 2.92 .
2 Mn 2i 16 N 2i 1.32 .
2 Mn 2i 17 N 2i 1.76 .
2 Mn 2i 18 N 2i 3.56 .
3 Co 2i 4 Co 2i 3.86 .
3 Co 2i 5 Co 2i 2.20 .
3 Co 2i 6 Co 2i 2.61 .
3 Co 2i 7 Co 2i 3.00 .
3 Co 2i 8 Co 2i 2.67 .
3 Co 2i 9 Co 2i 3.48 .
3 Co 2i 10 Co 2i 1.96 .
3 Co 2i 11 N 2i 3.62 .
3 Co 2i 12 N 2i 1.91 .
3 Co 2i 13 N 2i 1.99 .
3 Co 2i 14 N 2i 2.33 .
3 Co 2i 15 N 2i 3.91 .
3 Co 2i 16 N 2i 1.73 .
3 Co 2i 17 N 2i 2.88 .
3 Co 2i 18 N 2i 3.29 .
4 Co 2i 5 Co 2i 2.61 .
4 Co 2i 6 Co 2i 2.20 .
4 Co 2i 7 Co 2i 2.67 .
4 Co 2i 8 Co 2i 3.00 .
4 Co 2i 9 Co 2i 1.96 .
4 Co 2i 10 Co 2i 3.48 .
4 Co 2i 11 N 2i 1.91 .
4 Co 2i 12 N 2i 3.62 .
4 Co 2i 13 N 2i 2.33 .
4 Co 2i 14 N 2i 1.99 .
4 Co 2i 15 N 2i 1.73 .
4 Co 2i 16 N 2i 3.91 .
4 Co 2i 17 N 2i 3.29 .
4 Co 2i 18 N 2i 2.88 .
5 Co 2i 6 Co 2i 2.52 .
5 Co 2i 7 Co 2i 3.31 .
5 Co 2i 8 Co 2i 4.16 .
5 Co 2i 9 Co 2i 3.60 .
5 Co 2i 10 Co 2i 3.87 .
5 Co 2i 11 N 2i 2.68 .
5 Co 2i 12 N 2i 3.89 .
5 Co 2i 13 N 2i 2.04 .
5 Co 2i 14 N 2i 1.91 .
5 Co 2i 15 N 2i 2.23 .
5 Co 2i 16 N 2i 2.92 .
5 Co 2i 17 N 2i 3.63 .
5 Co 2i 18 N 2i 3.55 .
6 Co 2i 7 Co 2i 4.16 .
6 Co 2i 8 Co 2i 3.31 .
6 Co 2i 9 Co 2i 3.87 .
6 Co 2i 10 Co 2i 3.60 .
6 Co 2i 11 N 2i 3.89 .
6 Co 2i 12 N 2i 2.68 .
6 Co 2i 13 N 2i 1.91 .
6 Co 2i 14 N 2i 2.04 .
6 Co 2i 15 N 2i 2.92 .
6 Co 2i 16 N 2i 2.23 .
6 Co 2i 17 N 2i 3.55 .
6 Co 2i 18 N 2i 3.63 .
7 Co 2i 8 Co 2i 2.48 .
7 Co 2i 9 Co 2i 2.84 .
7 Co 2i 10 Co 2i 2.28 .
7 Co 2i 11 N 2i 1.68 .
7 Co 2i 12 N 2i 2.96 .
7 Co 2i 13 N 2i 3.02 .
7 Co 2i 14 N 2i 3.90 .
7 Co 2i 15 N 2i 2.90 .
7 Co 2i 16 N 2i 3.64 .
7 Co 2i 17 N 2i 1.99 .
7 Co 2i 18 N 2i 1.42 .
8 Co 2i 9 Co 2i 2.28 .
8 Co 2i 10 Co 2i 2.84 .
8 Co 2i 11 N 2i 2.96 .
8 Co 2i 12 N 2i 1.68 .
8 Co 2i 13 N 2i 3.90 .
8 Co 2i 14 N 2i 3.02 .
8 Co 2i 15 N 2i 3.64 .
8 Co 2i 16 N 2i 2.90 .
8 Co 2i 17 N 2i 1.42 .
8 Co 2i 18 N 2i 1.99 .
9 Co 2i 10 Co 2i 2.74 .
9 Co 2i 11 N 2i 1.44 .
9 Co 2i 12 N 2i 1.94 .
9 Co 2i 13 N 2i 3.94 .
9 Co 2i 14 N 2i 3.23 .
9 Co 2i 15 N 2i 2.00 .
9 Co 2i 16 N 2i 3.62 .
9 Co 2i 17 N 2i 2.96 .
9 Co 2i 18 N 2i 1.57 .
10 Co 2i 11 N 2i 1.94 .
10 Co 2i 12 N 2i 1.44 .
10 Co 2i 13 N 2i 3.23 .
10 Co 2i 14 N 2i 3.94 .
10 Co 2i 15 N 2i 3.62 .
10 Co 2i 16 N 2i 2.00 .
10 Co 2i 17 N 2i 1.57 .
10 Co 2i 18 N 2i 2.96 .
11 N 2i 12 N 2i 2.01 .
11 N 2i 13 N 2i 3.08 .
11 N 2i 14 N 2i 2.99 .
11 N 2i 15 N 2i 2.70 .
11 N 2i 16 N 2i 3.84 .
11 N 2i 17 N 2i 2.78 .
11 N 2i 18 N 2i 2.87 .
12 N 2i 13 N 2i 2.99 .
12 N 2i 14 N 2i 3.08 .
12 N 2i 15 N 2i 3.84 .
12 N 2i 16 N 2i 2.70 .
12 N 2i 17 N 2i 2.87 .
12 N 2i 18 N 2i 2.78 .
13 N 2i 14 N 2i 1.97 .
13 N 2i 15 N 2i 2.67 .
13 N 2i 16 N 2i 1.95 .
13 N 2i 17 N 2i 3.73 .
13 N 2i 18 N 2i 3.27 .
14 N 2i 15 N 2i 1.95 .
14 N 2i 16 N 2i 2.67 .
14 N 2i 17 N 2i 3.27 .
14 N 2i 18 N 2i 3.73 .
15 N 2i 16 N 2i 2.60 .
15 N 2i 17 N 2i 3.95 .
15 N 2i 18 N 2i 1.99 .
16 N 2i 17 N 2i 1.99 .
16 N 2i 18 N 2i 3.95 .
17 N 2i 18 N 2i 1.98 .
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-1246097
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