Material:

MnCrN2

ID:

MMD-2937

Explore database:

Compounds with the same formula: MnCrN2 (2 entries found)
Compounds with the same elements: Mn-Cr-N (6 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

MnCrN2

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)

2.7536

b (Å)

2.7536

c (Å)

15.2650

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

100.235

Density (g/cm3)

6.707

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-311.1 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: MnCrN2

2 entries found

Compounds with the same elements: Mn-Cr-N

6 entries found

Binary compounds in Mn-Cr system

1 entry found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Cr-N system

85 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.31 μB/cell

Averaged magnetic moment

0.61 μB/atom

Magnetic polarization, Js = μ0Ms

0.85 T (= 676.4 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 3a 0.333333 0.666667 0.500962 2.06 . .
2 Mn 3a 0.000000 0.000000 0.834295 2.06 . .
3 Mn 3a 0.666667 0.333333 0.167628 2.06 . .
4 Cr 3a 0.333333 0.666667 0.666940 0.16 . .
5 Cr 3a 0.000000 0.000000 0.000273 0.16 . .
6 Cr 3a 0.666667 0.333333 0.333607 0.16 . .
7 N 3a 0.666667 0.333333 0.584131 -0.03 . .
8 N 3a 0.666667 0.333333 0.747993 0.01 . .
9 N 3a 0.333333 0.666667 0.917464 -0.03 . .
10 N 3a 0.333333 0.666667 0.081326 0.01 . .
11 N 3a 0.000000 0.000000 0.250798 -0.03 . .
12 N 3a 0.000000 0.000000 0.414659 0.01 . .
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 5.33 .
1 Mn 3a 3 Mn 3a 5.33 .
1 Mn 3a 4 Cr 3a 2.53 .
1 Mn 3a 5 Cr 3a 7.79 .
1 Mn 3a 6 Cr 3a 3.01 .
1 Mn 3a 7 N 3a 2.03 .
1 Mn 3a 8 N 3a 4.09 .
1 Mn 3a 9 N 3a 6.36 .
1 Mn 3a 10 N 3a 6.41 .
1 Mn 3a 11 N 3a 4.14 .
1 Mn 3a 12 N 3a 2.06 .
2 Mn 3a 3 Mn 3a 5.33 .
2 Mn 3a 4 Cr 3a 3.01 .
2 Mn 3a 5 Cr 3a 2.53 .
2 Mn 3a 6 Cr 3a 7.79 .
2 Mn 3a 7 N 3a 4.14 .
2 Mn 3a 8 N 3a 2.06 .
2 Mn 3a 9 N 3a 2.03 .
2 Mn 3a 10 N 3a 4.09 .
2 Mn 3a 11 N 3a 6.36 .
2 Mn 3a 12 N 3a 6.41 .
3 Mn 3a 4 Cr 3a 7.79 .
3 Mn 3a 5 Cr 3a 3.01 .
3 Mn 3a 6 Cr 3a 2.53 .
3 Mn 3a 7 N 3a 6.36 .
3 Mn 3a 8 N 3a 6.41 .
3 Mn 3a 9 N 3a 4.14 .
3 Mn 3a 10 N 3a 2.06 .
3 Mn 3a 11 N 3a 2.03 .
3 Mn 3a 12 N 3a 4.09 .
4 Cr 3a 5 Cr 3a 5.33 .
4 Cr 3a 6 Cr 3a 5.33 .
4 Cr 3a 7 N 3a 2.03 .
4 Cr 3a 8 N 3a 2.01 .
4 Cr 3a 9 N 3a 3.82 .
4 Cr 3a 10 N 3a 6.33 .
4 Cr 3a 11 N 3a 6.55 .
4 Cr 3a 12 N 3a 4.17 .
5 Cr 3a 6 Cr 3a 5.33 .
5 Cr 3a 7 N 3a 6.55 .
5 Cr 3a 8 N 3a 4.17 .
5 Cr 3a 9 N 3a 2.03 .
5 Cr 3a 10 N 3a 2.01 .
5 Cr 3a 11 N 3a 3.82 .
5 Cr 3a 12 N 3a 6.33 .
6 Cr 3a 7 N 3a 3.82 .
6 Cr 3a 8 N 3a 6.33 .
6 Cr 3a 9 N 3a 6.55 .
6 Cr 3a 10 N 3a 4.17 .
6 Cr 3a 11 N 3a 2.03 .
6 Cr 3a 12 N 3a 2.01 .
7 N 3a 8 N 3a 2.50 .
7 N 3a 9 N 3a 5.33 .
7 N 3a 10 N 3a 7.75 .
7 N 3a 11 N 3a 5.33 .
7 N 3a 12 N 3a 3.04 .
8 N 3a 9 N 3a 3.04 .
8 N 3a 10 N 3a 5.33 .
8 N 3a 11 N 3a 7.75 .
8 N 3a 12 N 3a 5.33 .
9 N 3a 10 N 3a 2.50 .
9 N 3a 11 N 3a 5.33 .
9 N 3a 12 N 3a 7.75 .
10 N 3a 11 N 3a 3.04 .
10 N 3a 12 N 3a 5.33 .
11 N 3a 12 N 3a 2.50 .
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) = (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-1245401
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