NovoMag Database

Material:

CrFeN₂

ID:

MMD-2308

Explore database:

Compounds with the same formula: CrFeN₂ (2 entries found)

Compounds with the same elements: Cr-Fe-N (9 entries found)

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	CrFeN₂
The number of formula units per unit cell	2
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	2.7499
b (Å)	2.7499
c (Å)	10.0733
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	65.970
Density (g/cm³)	6.839

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-73.5 meV/atom
Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: CrFeN₂	2 entries 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	4.32 μ_B/cell
Averaged magnetic moment	0.54 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.76 T (= 604.8 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	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 (μ_B)	E^soc₁₀₀ (meV)	E^soc₀₀₁ (meV)
1	Cr	2d	0.666667	0.333333	0.250000	0.23	.	.
2	Cr	2d	0.333333	0.666667	0.750000	0.23	.	.
3	Fe	2a	0.000000	0.000000	0.000000	1.73	.	.
4	Fe	2a	0.000000	0.000000	0.500000	1.73	.	.
5	N	4f	0.666667	0.333333	0.872210	0.03	.	.
6	N	4f	0.333333	0.666667	0.127790	0.03	.	.
7	N	4f	0.333333	0.666667	0.372210	0.03	.	.
8	N	4f	0.666667	0.333333	0.627790	0.03	.	.

w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
E^soc_{100 (001)}: Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual E^soc values are temporarily not available while we perform maintenance.)

Terms and conditions

Site-resolved magnetic moments:

Pair-wise magnetic data:

site i			site j			distance (Å)	J_ij (meV)
1	Cr	2d	2	Cr	2d	5.28	.
1	Cr	2d	3	Fe	2a	2.98	.
1	Cr	2d	4	Fe	2a	2.98	.
1	Cr	2d	5	N	4f	3.81	.
1	Cr	2d	6	N	4f	2.01	.
1	Cr	2d	7	N	4f	2.01	.
1	Cr	2d	8	N	4f	3.81	.
2	Cr	2d	3	Fe	2a	2.98	.
2	Cr	2d	4	Fe	2a	2.98	.
2	Cr	2d	5	N	4f	2.01	.
2	Cr	2d	6	N	4f	3.81	.
2	Cr	2d	7	N	4f	3.81	.
2	Cr	2d	8	N	4f	2.01	.
3	Fe	2a	4	Fe	2a	5.04	.
3	Fe	2a	5	N	4f	2.04	.
3	Fe	2a	6	N	4f	2.04	.
3	Fe	2a	7	N	4f	4.07	.
3	Fe	2a	8	N	4f	4.07	.
4	Fe	2a	5	N	4f	4.07	.
4	Fe	2a	6	N	4f	4.07	.
4	Fe	2a	7	N	4f	2.04	.
4	Fe	2a	8	N	4f	2.04	.
5	N	4f	6	N	4f	3.02	.
5	N	4f	7	N	4f	5.28	.
5	N	4f	8	N	4f	2.46	.
6	N	4f	7	N	4f	2.46	.
6	N	4f	8	N	4f	5.28	.
7	N	4f	8	N	4f	3.02	.

J_ij: magnetic exchange parameter between site i and j (Individual J_ij values are temporarily not available while we perform maintenance.)

Terms and conditions

Pair-resolved magnetic exchange parameters:

Individual exchange 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)

Material:

CrFeN2

ID:

MMD-2308

Explore database:

Compounds with the same formula: CrFeN2 (2 entries found)

Compounds with the same elements: Cr-Fe-N (9 entries found)

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

CrFeN2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.7499

b (Å)

2.7499

c (Å)

10.0733

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

65.970

Density (g/cm3)

6.839

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-73.5 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: CrFeN2

2 entries 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:

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.32 μB/cell

Averaged magnetic moment

0.54 μB/atom

Magnetic polarization, Js = μ0Ms

0.76 T (= 604.8 emu/cm3)

Curie temperature, TC

Magnetic easy axis

Magnetic hardness parameter, κ

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

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

CrFeN₂

Compounds with the same formula: CrFeN₂ (2 entries found)

CrFeN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: CrFeN₂

4.32 μ_B/cell

0.54 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.76 T (= 604.8 emu/cm³)

Curie temperature, T_C