Material:

Cr(FeN)3

ID:

MMD-2314

Explore database:

Compounds with the same formula: Cr(FeN)3 (1 entry found)
Compounds with the same elements: Cr-Fe-N (9 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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Cr(FeN)3

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.7024

b (Å)

6.7024

c (Å)

3.8146

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

148.400

Density (g/cm3)

5.853

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-36.0 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: Cr(FeN)3

1 entry found

Compounds with the same elements: Cr-Fe-N

9 entries found

Binary compounds in Cr-Fe system

8 entries found

Binary compounds in Cr-N system

85 entries found

Binary compounds in Fe-N system

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.51 μB/cell

Averaged magnetic moment

0.89 μB/atom

Magnetic polarization, Js = μ0Ms

0.98 T (= 779.9 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 Cr 2c 0.666667 0.333333 0.750000 -0.30 . .
2 Cr 2c 0.333333 0.666667 0.250000 -0.30 . .
3 Fe 6h 0.836161 0.672322 0.250000 1.98 . .
4 Fe 6h 0.836161 0.163839 0.250000 1.98 . .
5 Fe 6h 0.327678 0.163839 0.250000 1.98 . .
6 Fe 6h 0.163839 0.327678 0.750000 1.98 . .
7 Fe 6h 0.163839 0.836161 0.750000 1.98 . .
8 Fe 6h 0.672322 0.836161 0.750000 1.98 . .
9 N 6h 0.817314 0.634628 0.750000 0.05 . .
10 N 6h 0.817314 0.182686 0.750000 0.05 . .
11 N 6h 0.365372 0.182686 0.750000 0.05 . .
12 N 6h 0.182686 0.365372 0.250000 0.05 . .
13 N 6h 0.182686 0.817314 0.250000 0.05 . .
14 N 6h 0.634628 0.817314 0.250000 0.05 . .
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 Cr 2c 2 Cr 2c 4.31 .
1 Cr 2c 3 Fe 6h 2.74 .
1 Cr 2c 4 Fe 6h 2.74 .
1 Cr 2c 5 Fe 6h 2.74 .
1 Cr 2c 6 Fe 6h 3.35 .
1 Cr 2c 7 Fe 6h 3.35 .
1 Cr 2c 8 Fe 6h 3.35 .
1 Cr 2c 9 N 6h 1.75 .
1 Cr 2c 10 N 6h 1.75 .
1 Cr 2c 11 N 6h 1.75 .
1 Cr 2c 12 N 6h 3.86 .
1 Cr 2c 13 N 6h 3.86 .
1 Cr 2c 14 N 6h 3.86 .
2 Cr 2c 3 Fe 6h 3.35 .
2 Cr 2c 4 Fe 6h 3.35 .
2 Cr 2c 5 Fe 6h 3.35 .
2 Cr 2c 6 Fe 6h 2.74 .
2 Cr 2c 7 Fe 6h 2.74 .
2 Cr 2c 8 Fe 6h 2.74 .
2 Cr 2c 9 N 6h 3.86 .
2 Cr 2c 10 N 6h 3.86 .
2 Cr 2c 11 N 6h 3.86 .
2 Cr 2c 12 N 6h 1.75 .
2 Cr 2c 13 N 6h 1.75 .
2 Cr 2c 14 N 6h 1.75 .
3 Fe 6h 4 Fe 6h 3.29 .
3 Fe 6h 5 Fe 6h 3.29 .
3 Fe 6h 6 Fe 6h 4.26 .
3 Fe 6h 7 Fe 6h 2.69 .
3 Fe 6h 8 Fe 6h 2.69 .
3 Fe 6h 9 N 6h 1.92 .
3 Fe 6h 10 N 6h 3.74 .
3 Fe 6h 11 N 6h 3.74 .
3 Fe 6h 12 N 6h 3.80 .
3 Fe 6h 13 N 6h 2.02 .
3 Fe 6h 14 N 6h 2.02 .
4 Fe 6h 5 Fe 6h 3.29 .
4 Fe 6h 6 Fe 6h 2.69 .
4 Fe 6h 7 Fe 6h 4.26 .
4 Fe 6h 8 Fe 6h 2.69 .
4 Fe 6h 9 N 6h 3.74 .
4 Fe 6h 10 N 6h 1.92 .
4 Fe 6h 11 N 6h 3.74 .
4 Fe 6h 12 N 6h 2.02 .
4 Fe 6h 13 N 6h 3.80 .
4 Fe 6h 14 N 6h 2.02 .
5 Fe 6h 6 Fe 6h 2.69 .
5 Fe 6h 7 Fe 6h 2.69 .
5 Fe 6h 8 Fe 6h 4.26 .
5 Fe 6h 9 N 6h 3.74 .
5 Fe 6h 10 N 6h 3.74 .
5 Fe 6h 11 N 6h 1.92 .
5 Fe 6h 12 N 6h 2.02 .
5 Fe 6h 13 N 6h 2.02 .
5 Fe 6h 14 N 6h 3.80 .
6 Fe 6h 7 Fe 6h 3.29 .
6 Fe 6h 8 Fe 6h 3.29 .
6 Fe 6h 9 N 6h 3.80 .
6 Fe 6h 10 N 6h 2.02 .
6 Fe 6h 11 N 6h 2.02 .
6 Fe 6h 12 N 6h 1.92 .
6 Fe 6h 13 N 6h 3.74 .
6 Fe 6h 14 N 6h 3.74 .
7 Fe 6h 8 Fe 6h 3.29 .
7 Fe 6h 9 N 6h 2.02 .
7 Fe 6h 10 N 6h 3.80 .
7 Fe 6h 11 N 6h 2.02 .
7 Fe 6h 12 N 6h 3.74 .
7 Fe 6h 13 N 6h 1.92 .
7 Fe 6h 14 N 6h 3.74 .
8 Fe 6h 9 N 6h 2.02 .
8 Fe 6h 10 N 6h 2.02 .
8 Fe 6h 11 N 6h 3.80 .
8 Fe 6h 12 N 6h 3.74 .
8 Fe 6h 13 N 6h 3.74 .
8 Fe 6h 14 N 6h 1.92 .
9 N 6h 10 N 6h 3.03 .
9 N 6h 11 N 6h 3.03 .
9 N 6h 12 N 6h 4.16 .
9 N 6h 13 N 6h 2.85 .
9 N 6h 14 N 6h 2.85 .
10 N 6h 11 N 6h 3.03 .
10 N 6h 12 N 6h 2.85 .
10 N 6h 13 N 6h 4.16 .
10 N 6h 14 N 6h 2.85 .
11 N 6h 12 N 6h 2.85 .
11 N 6h 13 N 6h 2.85 .
11 N 6h 14 N 6h 4.16 .
12 N 6h 13 N 6h 3.03 .
12 N 6h 14 N 6h 3.03 .
13 N 6h 14 N 6h 3.03 .
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-1246664
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