NovoMag Database

Material:

CrFe₂N₃

ID:

MMD-2284

Explore database:

Compounds with the same formula: CrFe₂N₃ (2 entries found)

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

Space group:

Crystal system	orthorhombic
Space group number	36
Hermann-Mauguin	Cmc2_1
Hall	C 2c -2
Point group	mm2

Structure data:

Normalized formula	CrFe₂N₃
The number of formula units per unit cell	4
The total number of atoms per unit cell	24
The number of inequivalent sites per unit cell	4
Structure search	MP

Lattice parameters:

a (Å)	9.1214
b (Å)	5.1292
c (Å)	4.8909
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	228.824
Density (g/cm³)	5.971

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-157.1 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: CrFe₂N₃	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	3.83 μ_B/cell
Averaged magnetic moment	0.16 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.20 T (= 159.2 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	4a	0.670197	0.000000	0.026311	0.84	.	.
2	Cr	4a	0.329803	0.000000	0.526311	0.84	.	.
3	Cr	4a	0.170197	0.500000	0.026311	0.84	.	.
4	Cr	4a	0.829803	0.500000	0.526311	0.84	.	.
5	Fe	8b	0.692893	0.689096	0.975717	0.01	.	.
6	Fe	8b	0.192893	0.810904	0.975717	0.01	.	.
7	Fe	8b	0.807107	0.810904	0.475717	0.01	.	.
8	Fe	8b	0.307107	0.689096	0.475717	0.01	.	.
9	Fe	8b	0.192893	0.189096	0.975717	0.01	.	.
10	Fe	8b	0.692893	0.310904	0.975717	0.01	.	.
11	Fe	8b	0.307107	0.310904	0.475717	0.01	.	.
12	Fe	8b	0.807107	0.189096	0.475717	0.01	.	.
13	N	8b	0.642860	0.647622	0.344965	-0.02	.	.
14	N	8b	0.142860	0.852378	0.344965	-0.02	.	.
15	N	8b	0.857140	0.852378	0.844965	-0.02	.	.
16	N	8b	0.357140	0.647622	0.844965	-0.02	.	.
17	N	8b	0.671184	0.000000	0.404325	-0.05	.	.
18	N	8b	0.328816	0.000000	0.904325	-0.05	.	.
19	N	8b	0.142860	0.147622	0.344965	-0.02	.	.
20	N	8b	0.642860	0.352378	0.344965	-0.02	.	.
21	N	4a	0.357140	0.352378	0.844965	-0.02	.	.
22	N	4a	0.857140	0.147622	0.844965	-0.02	.	.
23	N	4a	0.171184	0.500000	0.404325	-0.05	.	.
24	N	4a	0.828816	0.500000	0.904325	-0.05	.	.

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	4a	2	Cr	4a	3.95	.
1	Cr	4a	3	Cr	4a	5.23	.
1	Cr	4a	4	Cr	4a	3.83	.
1	Cr	4a	5	Fe	8b	1.63	.
1	Cr	4a	6	Fe	8b	4.47	.
1	Cr	4a	7	Fe	8b	2.71	.
1	Cr	4a	8	Fe	8b	4.28	.
1	Cr	4a	9	Fe	8b	4.47	.
1	Cr	4a	10	Fe	8b	1.63	.
1	Cr	4a	11	Fe	8b	4.28	.
1	Cr	4a	12	Fe	8b	2.71	.
1	Cr	4a	13	N	8b	2.40	.
1	Cr	4a	14	N	8b	4.65	.
1	Cr	4a	15	N	8b	2.07	.
1	Cr	4a	16	N	8b	3.49	.
1	Cr	4a	17	N	8b	1.85	.
1	Cr	4a	18	N	8b	3.17	.
1	Cr	4a	19	N	8b	4.65	.
1	Cr	4a	20	N	8b	2.40	.
1	Cr	4a	21	N	4a	3.49	.
1	Cr	4a	22	N	4a	2.07	.
1	Cr	4a	23	N	4a	5.54	.
1	Cr	4a	24	N	4a	3.00	.
2	Cr	4a	3	Cr	4a	3.83	.
2	Cr	4a	4	Cr	4a	5.23	.
2	Cr	4a	5	Fe	8b	4.28	.
2	Cr	4a	6	Fe	8b	2.71	.
2	Cr	4a	7	Fe	8b	4.47	.
2	Cr	4a	8	Fe	8b	1.63	.
2	Cr	4a	9	Fe	8b	2.71	.
2	Cr	4a	10	Fe	8b	4.28	.
2	Cr	4a	11	Fe	8b	1.63	.
2	Cr	4a	12	Fe	8b	4.47	.
2	Cr	4a	13	N	8b	3.49	.
2	Cr	4a	14	N	8b	2.07	.
2	Cr	4a	15	N	8b	4.65	.
2	Cr	4a	16	N	8b	2.40	.
2	Cr	4a	17	N	8b	3.17	.
2	Cr	4a	18	N	8b	1.85	.
2	Cr	4a	19	N	8b	2.07	.
2	Cr	4a	20	N	8b	3.49	.
2	Cr	4a	21	N	4a	2.40	.
2	Cr	4a	22	N	4a	4.65	.
2	Cr	4a	23	N	4a	3.00	.
2	Cr	4a	24	N	4a	5.54	.
3	Cr	4a	4	Cr	4a	3.95	.
3	Cr	4a	5	Fe	8b	4.47	.
3	Cr	4a	6	Fe	8b	1.63	.
3	Cr	4a	7	Fe	8b	4.28	.
3	Cr	4a	8	Fe	8b	2.71	.
3	Cr	4a	9	Fe	8b	1.63	.
3	Cr	4a	10	Fe	8b	4.47	.
3	Cr	4a	11	Fe	8b	2.71	.
3	Cr	4a	12	Fe	8b	4.28	.
3	Cr	4a	13	N	8b	4.65	.
3	Cr	4a	14	N	8b	2.40	.
3	Cr	4a	15	N	8b	3.49	.
3	Cr	4a	16	N	8b	2.07	.
3	Cr	4a	17	N	8b	5.54	.
3	Cr	4a	18	N	8b	3.00	.
3	Cr	4a	19	N	8b	2.40	.
3	Cr	4a	20	N	8b	4.65	.
3	Cr	4a	21	N	4a	2.07	.
3	Cr	4a	22	N	4a	3.49	.
3	Cr	4a	23	N	4a	1.85	.
3	Cr	4a	24	N	4a	3.17	.
4	Cr	4a	5	Fe	8b	2.71	.
4	Cr	4a	6	Fe	8b	4.28	.
4	Cr	4a	7	Fe	8b	1.63	.
4	Cr	4a	8	Fe	8b	4.47	.
4	Cr	4a	9	Fe	8b	4.28	.
4	Cr	4a	10	Fe	8b	2.71	.
4	Cr	4a	11	Fe	8b	4.47	.
4	Cr	4a	12	Fe	8b	1.63	.
4	Cr	4a	13	N	8b	2.07	.
4	Cr	4a	14	N	8b	3.49	.
4	Cr	4a	15	N	8b	2.40	.
4	Cr	4a	16	N	8b	4.65	.
4	Cr	4a	17	N	8b	3.00	.
4	Cr	4a	18	N	8b	5.54	.
4	Cr	4a	19	N	8b	3.49	.
4	Cr	4a	20	N	8b	2.07	.
4	Cr	4a	21	N	4a	4.65	.
4	Cr	4a	22	N	4a	2.40	.
4	Cr	4a	23	N	4a	3.17	.
4	Cr	4a	24	N	4a	1.85	.
5	Fe	8b	6	Fe	8b	4.60	.
5	Fe	8b	7	Fe	8b	2.73	.
5	Fe	8b	8	Fe	8b	4.29	.
5	Fe	8b	9	Fe	8b	5.23	.
5	Fe	8b	10	Fe	8b	1.94	.
5	Fe	8b	11	Fe	8b	4.70	.
5	Fe	8b	12	Fe	8b	3.69	.
5	Fe	8b	13	N	8b	1.87	.
5	Fe	8b	14	N	8b	4.56	.
5	Fe	8b	15	N	8b	1.83	.
5	Fe	8b	16	N	8b	3.14	.
5	Fe	8b	17	N	8b	2.64	.
5	Fe	8b	18	N	8b	3.70	.
5	Fe	8b	19	N	8b	5.06	.
5	Fe	8b	20	N	8b	2.54	.
5	Fe	8b	21	N	4a	3.57	.
5	Fe	8b	22	N	4a	2.86	.
5	Fe	8b	23	N	4a	4.94	.
5	Fe	8b	24	N	4a	1.61	.
6	Fe	8b	7	Fe	8b	4.29	.
6	Fe	8b	8	Fe	8b	2.73	.
6	Fe	8b	9	Fe	8b	1.94	.
6	Fe	8b	10	Fe	8b	5.23	.
6	Fe	8b	11	Fe	8b	3.69	.
6	Fe	8b	12	Fe	8b	4.70	.
6	Fe	8b	13	N	8b	4.56	.
6	Fe	8b	14	N	8b	1.87	.
6	Fe	8b	15	N	8b	3.14	.
6	Fe	8b	16	N	8b	1.83	.
6	Fe	8b	17	N	8b	4.94	.
6	Fe	8b	18	N	8b	1.61	.
6	Fe	8b	19	N	8b	2.54	.
6	Fe	8b	20	N	8b	5.06	.
6	Fe	8b	21	N	4a	2.86	.
6	Fe	8b	22	N	4a	3.57	.
6	Fe	8b	23	N	4a	2.64	.
6	Fe	8b	24	N	4a	3.70	.
7	Fe	8b	8	Fe	8b	4.60	.
7	Fe	8b	9	Fe	8b	4.70	.
7	Fe	8b	10	Fe	8b	3.69	.
7	Fe	8b	11	Fe	8b	5.23	.
7	Fe	8b	12	Fe	8b	1.94	.
7	Fe	8b	13	N	8b	1.83	.
7	Fe	8b	14	N	8b	3.14	.
7	Fe	8b	15	N	8b	1.87	.
7	Fe	8b	16	N	8b	4.56	.
7	Fe	8b	17	N	8b	1.61	.
7	Fe	8b	18	N	8b	4.94	.
7	Fe	8b	19	N	8b	3.57	.
7	Fe	8b	20	N	8b	2.86	.
7	Fe	8b	21	N	4a	5.06	.
7	Fe	8b	22	N	4a	2.54	.
7	Fe	8b	23	N	4a	3.70	.
7	Fe	8b	24	N	4a	2.64	.
8	Fe	8b	9	Fe	8b	3.69	.
8	Fe	8b	10	Fe	8b	4.70	.
8	Fe	8b	11	Fe	8b	1.94	.
8	Fe	8b	12	Fe	8b	5.23	.
8	Fe	8b	13	N	8b	3.14	.
8	Fe	8b	14	N	8b	1.83	.
8	Fe	8b	15	N	8b	4.56	.
8	Fe	8b	16	N	8b	1.87	.
8	Fe	8b	17	N	8b	3.70	.
8	Fe	8b	18	N	8b	2.64	.
8	Fe	8b	19	N	8b	2.86	.
8	Fe	8b	20	N	8b	3.57	.
8	Fe	8b	21	N	4a	2.54	.
8	Fe	8b	22	N	4a	5.06	.
8	Fe	8b	23	N	4a	1.61	.
8	Fe	8b	24	N	4a	4.94	.
9	Fe	8b	10	Fe	8b	4.60	.
9	Fe	8b	11	Fe	8b	2.73	.
9	Fe	8b	12	Fe	8b	4.29	.
9	Fe	8b	13	N	8b	5.06	.
9	Fe	8b	14	N	8b	2.54	.
9	Fe	8b	15	N	8b	3.57	.
9	Fe	8b	16	N	8b	2.86	.
9	Fe	8b	17	N	8b	4.94	.
9	Fe	8b	18	N	8b	1.61	.
9	Fe	8b	19	N	8b	1.87	.
9	Fe	8b	20	N	8b	4.56	.
9	Fe	8b	21	N	4a	1.83	.
9	Fe	8b	22	N	4a	3.14	.
9	Fe	8b	23	N	4a	2.64	.
9	Fe	8b	24	N	4a	3.70	.
10	Fe	8b	11	Fe	8b	4.29	.
10	Fe	8b	12	Fe	8b	2.73	.
10	Fe	8b	13	N	8b	2.54	.
10	Fe	8b	14	N	8b	5.06	.
10	Fe	8b	15	N	8b	2.86	.
10	Fe	8b	16	N	8b	3.57	.
10	Fe	8b	17	N	8b	2.64	.
10	Fe	8b	18	N	8b	3.70	.
10	Fe	8b	19	N	8b	4.56	.
10	Fe	8b	20	N	8b	1.87	.
10	Fe	8b	21	N	4a	3.14	.
10	Fe	8b	22	N	4a	1.83	.
10	Fe	8b	23	N	4a	4.94	.
10	Fe	8b	24	N	4a	1.61	.
11	Fe	8b	12	Fe	8b	4.60	.
11	Fe	8b	13	N	8b	3.57	.
11	Fe	8b	14	N	8b	2.86	.
11	Fe	8b	15	N	8b	5.06	.
11	Fe	8b	16	N	8b	2.54	.
11	Fe	8b	17	N	8b	3.70	.
11	Fe	8b	18	N	8b	2.64	.
11	Fe	8b	19	N	8b	1.83	.
11	Fe	8b	20	N	8b	3.14	.
11	Fe	8b	21	N	4a	1.87	.
11	Fe	8b	22	N	4a	4.56	.
11	Fe	8b	23	N	4a	1.61	.
11	Fe	8b	24	N	4a	4.94	.
12	Fe	8b	13	N	8b	2.86	.
12	Fe	8b	14	N	8b	3.57	.
12	Fe	8b	15	N	8b	2.54	.
12	Fe	8b	16	N	8b	5.06	.
12	Fe	8b	17	N	8b	1.61	.
12	Fe	8b	18	N	8b	4.94	.
12	Fe	8b	19	N	8b	3.14	.
12	Fe	8b	20	N	8b	1.83	.
12	Fe	8b	21	N	4a	4.56	.
12	Fe	8b	22	N	4a	1.87	.
12	Fe	8b	23	N	4a	3.70	.
12	Fe	8b	24	N	4a	2.64	.
13	N	8b	14	N	8b	4.68	.
13	N	8b	15	N	8b	3.30	.
13	N	8b	16	N	8b	3.57	.
13	N	8b	17	N	8b	1.85	.
13	N	8b	18	N	8b	4.01	.
13	N	8b	19	N	8b	5.23	.
13	N	8b	20	N	8b	1.51	.
13	N	8b	21	N	4a	3.88	.
13	N	8b	22	N	4a	4.05	.
13	N	8b	23	N	4a	4.38	.
13	N	8b	24	N	4a	2.85	.
14	N	8b	15	N	8b	3.57	.
14	N	8b	16	N	8b	3.30	.
14	N	8b	17	N	8b	4.38	.
14	N	8b	18	N	8b	2.85	.
14	N	8b	19	N	8b	1.51	.
14	N	8b	20	N	8b	5.23	.
14	N	8b	21	N	4a	4.05	.
14	N	8b	22	N	4a	3.88	.
14	N	8b	23	N	4a	1.85	.
14	N	8b	24	N	4a	4.01	.
15	N	8b	16	N	8b	4.68	.
15	N	8b	17	N	8b	2.85	.
15	N	8b	18	N	8b	4.38	.
15	N	8b	19	N	8b	3.88	.
15	N	8b	20	N	8b	4.05	.
15	N	8b	21	N	4a	5.23	.
15	N	8b	22	N	4a	1.51	.
15	N	8b	23	N	4a	4.01	.
15	N	8b	24	N	4a	1.85	.
16	N	8b	17	N	8b	4.01	.
16	N	8b	18	N	8b	1.85	.
16	N	8b	19	N	8b	4.05	.
16	N	8b	20	N	8b	3.88	.
16	N	8b	21	N	4a	1.51	.
16	N	8b	22	N	4a	5.23	.
16	N	8b	23	N	4a	2.85	.
16	N	8b	24	N	4a	4.38	.
17	N	8b	18	N	8b	3.97	.
17	N	8b	19	N	8b	4.38	.
17	N	8b	20	N	8b	1.85	.
17	N	8b	21	N	4a	4.01	.
17	N	8b	22	N	4a	2.85	.
17	N	8b	23	N	4a	5.23	.
17	N	8b	24	N	4a	3.82	.
18	N	8b	19	N	8b	2.85	.
18	N	8b	20	N	8b	4.01	.
18	N	8b	21	N	4a	1.85	.
18	N	8b	22	N	4a	4.38	.
18	N	8b	23	N	4a	3.82	.
18	N	8b	24	N	4a	5.23	.
19	N	8b	20	N	8b	4.68	.
19	N	8b	21	N	4a	3.30	.
19	N	8b	22	N	4a	3.57	.
19	N	8b	23	N	4a	1.85	.
19	N	8b	24	N	4a	4.01	.
20	N	8b	21	N	4a	3.57	.
20	N	8b	22	N	4a	3.30	.
20	N	8b	23	N	4a	4.38	.
20	N	8b	24	N	4a	2.85	.
21	N	4a	22	N	4a	4.68	.
21	N	4a	23	N	4a	2.85	.
21	N	4a	24	N	4a	4.38	.
22	N	4a	23	N	4a	4.01	.
22	N	4a	24	N	4a	1.85	.
23	N	4a	24	N	4a	3.97	.

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:

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)

Material:

CrFe2N3

ID:

MMD-2284

Explore database:

Compounds with the same formula: CrFe2N3 (2 entries found)

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

Space group:

Crystal system

orthorhombic

Space group number

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

CrFe2N3

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

9.1214

b (Å)

5.1292

c (Å)

4.8909

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

228.824

Density (g/cm3)

5.971

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-157.1 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: CrFe2N3

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

3.83 μB/cell

Averaged magnetic moment

0.16 μB/atom

Magnetic polarization, Js = μ0Ms

0.20 T (= 159.2 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:

CrFe₂N₃

Compounds with the same formula: CrFe₂N₃ (2 entries found)

CrFe₂N₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: CrFe₂N₃

3.83 μ_B/cell

0.16 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.20 T (= 159.2 emu/cm³)

Curie temperature, T_C