Material:

MnCoN2

ID:

MMD-2466

Explore database:

Compounds with the same formula: MnCoN2 (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

trigonal

Space group number

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

MnCoN2

The number of formula units per unit cell

3

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.0225

b (Å)

3.0225

c (Å)

14.7082

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

116.369

Density (g/cm3)

6.074

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-157.8 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: MnCoN2

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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 3a 0.000000 0.000000 0.815013 0.01 . .
2 Mn 3a 0.666667 0.333333 0.148346 -0.01 . .
3 Mn 3a 0.333333 0.666667 0.481680 0.00 . .
4 Co 3a 0.666667 0.333333 0.642933 -0.01 . .
5 Co 3a 0.333333 0.666667 0.976266 -0.01 . .
6 Co 3a 0.000000 0.000000 0.309600 0.01 . .
7 N 3a 0.333333 0.666667 0.601759 0.00 . .
8 N 3a 0.666667 0.333333 0.772555 -0.00 . .
9 N 3a 0.000000 0.000000 0.935092 -0.00 . .
10 N 3a 0.333333 0.666667 0.105889 0.00 . .
11 N 3a 0.666667 0.333333 0.268426 0.00 . .
12 N 3a 0.000000 0.000000 0.439222 -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 3a 2 Mn 3a 5.20 .
1 Mn 3a 3 Mn 3a 5.20 .
1 Mn 3a 4 Co 3a 3.07 .
1 Mn 3a 5 Co 3a 2.94 .
1 Mn 3a 6 Co 3a 7.27 .
1 Mn 3a 7 N 3a 3.59 .
1 Mn 3a 8 N 3a 1.85 .
1 Mn 3a 9 N 3a 1.77 .
1 Mn 3a 10 N 3a 4.62 .
1 Mn 3a 11 N 3a 6.89 .
1 Mn 3a 12 N 3a 5.53 .
2 Mn 3a 3 Mn 3a 5.20 .
2 Mn 3a 4 Co 3a 7.27 .
2 Mn 3a 5 Co 3a 3.07 .
2 Mn 3a 6 Co 3a 2.94 .
2 Mn 3a 7 N 3a 6.89 .
2 Mn 3a 8 N 3a 5.53 .
2 Mn 3a 9 N 3a 3.59 .
2 Mn 3a 10 N 3a 1.85 .
2 Mn 3a 11 N 3a 1.77 .
2 Mn 3a 12 N 3a 4.62 .
3 Mn 3a 4 Co 3a 2.94 .
3 Mn 3a 5 Co 3a 7.27 .
3 Mn 3a 6 Co 3a 3.07 .
3 Mn 3a 7 N 3a 1.77 .
3 Mn 3a 8 N 3a 4.62 .
3 Mn 3a 9 N 3a 6.89 .
3 Mn 3a 10 N 3a 5.53 .
3 Mn 3a 11 N 3a 3.59 .
3 Mn 3a 12 N 3a 1.85 .
4 Co 3a 5 Co 3a 5.20 .
4 Co 3a 6 Co 3a 5.20 .
4 Co 3a 7 N 3a 1.85 .
4 Co 3a 8 N 3a 1.91 .
4 Co 3a 9 N 3a 4.64 .
4 Co 3a 10 N 3a 7.03 .
4 Co 3a 11 N 3a 5.51 .
4 Co 3a 12 N 3a 3.47 .
5 Co 3a 6 Co 3a 5.20 .
5 Co 3a 7 N 3a 5.51 .
5 Co 3a 8 N 3a 3.47 .
5 Co 3a 9 N 3a 1.85 .
5 Co 3a 10 N 3a 1.91 .
5 Co 3a 11 N 3a 4.64 .
5 Co 3a 12 N 3a 7.03 .
6 Co 3a 7 N 3a 4.64 .
6 Co 3a 8 N 3a 7.03 .
6 Co 3a 9 N 3a 5.51 .
6 Co 3a 10 N 3a 3.47 .
6 Co 3a 11 N 3a 1.85 .
6 Co 3a 12 N 3a 1.91 .
7 N 3a 8 N 3a 3.06 .
7 N 3a 9 N 3a 5.20 .
7 N 3a 10 N 3a 7.29 .
7 N 3a 11 N 3a 5.20 .
7 N 3a 12 N 3a 2.96 .
8 N 3a 9 N 3a 2.96 .
8 N 3a 10 N 3a 5.20 .
8 N 3a 11 N 3a 7.29 .
8 N 3a 12 N 3a 5.20 .
9 N 3a 10 N 3a 3.06 .
9 N 3a 11 N 3a 5.20 .
9 N 3a 12 N 3a 7.29 .
10 N 3a 11 N 3a 2.96 .
10 N 3a 12 N 3a 5.20 .
11 N 3a 12 N 3a 3.06 .
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-1029367
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