NovoMag Database

Material:

Cr₃Fe

ID:

MMD-1041

Explore database:

Compounds with the same formula: Cr₃Fe (3 entries found)

Compounds with the same elements: Cr-Fe (8 entries found)

Space group:

Crystal system	cubic
Space group number	225
Hermann-Mauguin	Fm-3m
Hall	-F 4 2 3
Point group	m-3m

Structure data:

Normalized formula	Cr₃Fe
The number of formula units per unit cell	4
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	5.7055
b (Å)	5.7055
c (Å)	5.7055
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	185.731
Density (g/cm³)	7.576

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	109.8 meV/atom
Formation energy above hull	109.8 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Cr₃Fe	3 entries found
Compounds with the same elements: Cr-Fe	8 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	7.63 μ_B/cell
Averaged magnetic moment	0.48 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.48 T (= 382.0 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	8c	0.750000	0.750000	0.750000	0.09	.	.
2	Cr	8c	0.750000	0.250000	0.750000	0.09	.	.
3	Cr	8c	0.000000	0.000000	0.500000	0.07	.	.
4	Cr	8c	0.750000	0.250000	0.250000	0.09	.	.
5	Cr	8c	0.750000	0.750000	0.250000	0.09	.	.
6	Cr	8c	0.000000	0.500000	0.000000	0.07	.	.
7	Cr	8c	0.250000	0.750000	0.250000	0.09	.	.
8	Cr	8c	0.250000	0.250000	0.250000	0.09	.	.
9	Cr	4b	0.500000	0.000000	0.000000	0.07	.	.
10	Cr	4b	0.250000	0.250000	0.750000	0.09	.	.
11	Cr	4b	0.250000	0.750000	0.750000	0.09	.	.
12	Cr	4b	0.500000	0.500000	0.500000	0.07	.	.
13	Fe	4a	0.000000	0.000000	0.000000	1.70	.	.
14	Fe	4a	0.000000	0.500000	0.500000	1.70	.	.
15	Fe	4a	0.500000	0.000000	0.500000	1.70	.	.
16	Fe	4a	0.500000	0.500000	0.000000	1.70	.	.

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	8c	2	Cr	8c	2.85	.
1	Cr	8c	3	Cr	8c	2.47	.
1	Cr	8c	4	Cr	8c	4.03	.
1	Cr	8c	5	Cr	8c	2.85	.
1	Cr	8c	6	Cr	8c	2.47	.
1	Cr	8c	7	Cr	8c	4.03	.
1	Cr	8c	8	Cr	8c	4.94	.
1	Cr	8c	9	Cr	4b	2.47	.
1	Cr	8c	10	Cr	4b	4.03	.
1	Cr	8c	11	Cr	4b	2.85	.
1	Cr	8c	12	Cr	4b	2.47	.
1	Cr	8c	13	Fe	4a	2.47	.
1	Cr	8c	14	Fe	4a	2.47	.
1	Cr	8c	15	Fe	4a	2.47	.
1	Cr	8c	16	Fe	4a	2.47	.
2	Cr	8c	3	Cr	8c	2.47	.
2	Cr	8c	4	Cr	8c	2.85	.
2	Cr	8c	5	Cr	8c	4.03	.
2	Cr	8c	6	Cr	8c	2.47	.
2	Cr	8c	7	Cr	8c	4.94	.
2	Cr	8c	8	Cr	8c	4.03	.
2	Cr	8c	9	Cr	4b	2.47	.
2	Cr	8c	10	Cr	4b	2.85	.
2	Cr	8c	11	Cr	4b	4.03	.
2	Cr	8c	12	Cr	4b	2.47	.
2	Cr	8c	13	Fe	4a	2.47	.
2	Cr	8c	14	Fe	4a	2.47	.
2	Cr	8c	15	Fe	4a	2.47	.
2	Cr	8c	16	Fe	4a	2.47	.
3	Cr	8c	4	Cr	8c	2.47	.
3	Cr	8c	5	Cr	8c	2.47	.
3	Cr	8c	6	Cr	8c	4.03	.
3	Cr	8c	7	Cr	8c	2.47	.
3	Cr	8c	8	Cr	8c	2.47	.
3	Cr	8c	9	Cr	4b	4.03	.
3	Cr	8c	10	Cr	4b	2.47	.
3	Cr	8c	11	Cr	4b	2.47	.
3	Cr	8c	12	Cr	4b	4.03	.
3	Cr	8c	13	Fe	4a	2.85	.
3	Cr	8c	14	Fe	4a	2.85	.
3	Cr	8c	15	Fe	4a	2.85	.
3	Cr	8c	16	Fe	4a	4.94	.
4	Cr	8c	5	Cr	8c	2.85	.
4	Cr	8c	6	Cr	8c	2.47	.
4	Cr	8c	7	Cr	8c	4.03	.
4	Cr	8c	8	Cr	8c	2.85	.
4	Cr	8c	9	Cr	4b	2.47	.
4	Cr	8c	10	Cr	4b	4.03	.
4	Cr	8c	11	Cr	4b	4.94	.
4	Cr	8c	12	Cr	4b	2.47	.
4	Cr	8c	13	Fe	4a	2.47	.
4	Cr	8c	14	Fe	4a	2.47	.
4	Cr	8c	15	Fe	4a	2.47	.
4	Cr	8c	16	Fe	4a	2.47	.
5	Cr	8c	6	Cr	8c	2.47	.
5	Cr	8c	7	Cr	8c	2.85	.
5	Cr	8c	8	Cr	8c	4.03	.
5	Cr	8c	9	Cr	4b	2.47	.
5	Cr	8c	10	Cr	4b	4.94	.
5	Cr	8c	11	Cr	4b	4.03	.
5	Cr	8c	12	Cr	4b	2.47	.
5	Cr	8c	13	Fe	4a	2.47	.
5	Cr	8c	14	Fe	4a	2.47	.
5	Cr	8c	15	Fe	4a	2.47	.
5	Cr	8c	16	Fe	4a	2.47	.
6	Cr	8c	7	Cr	8c	2.47	.
6	Cr	8c	8	Cr	8c	2.47	.
6	Cr	8c	9	Cr	4b	4.03	.
6	Cr	8c	10	Cr	4b	2.47	.
6	Cr	8c	11	Cr	4b	2.47	.
6	Cr	8c	12	Cr	4b	4.03	.
6	Cr	8c	13	Fe	4a	2.85	.
6	Cr	8c	14	Fe	4a	2.85	.
6	Cr	8c	15	Fe	4a	4.94	.
6	Cr	8c	16	Fe	4a	2.85	.
7	Cr	8c	8	Cr	8c	2.85	.
7	Cr	8c	9	Cr	4b	2.47	.
7	Cr	8c	10	Cr	4b	4.03	.
7	Cr	8c	11	Cr	4b	2.85	.
7	Cr	8c	12	Cr	4b	2.47	.
7	Cr	8c	13	Fe	4a	2.47	.
7	Cr	8c	14	Fe	4a	2.47	.
7	Cr	8c	15	Fe	4a	2.47	.
7	Cr	8c	16	Fe	4a	2.47	.
8	Cr	8c	9	Cr	4b	2.47	.
8	Cr	8c	10	Cr	4b	2.85	.
8	Cr	8c	11	Cr	4b	4.03	.
8	Cr	8c	12	Cr	4b	2.47	.
8	Cr	8c	13	Fe	4a	2.47	.
8	Cr	8c	14	Fe	4a	2.47	.
8	Cr	8c	15	Fe	4a	2.47	.
8	Cr	8c	16	Fe	4a	2.47	.
9	Cr	4b	10	Cr	4b	2.47	.
9	Cr	4b	11	Cr	4b	2.47	.
9	Cr	4b	12	Cr	4b	4.03	.
9	Cr	4b	13	Fe	4a	2.85	.
9	Cr	4b	14	Fe	4a	4.94	.
9	Cr	4b	15	Fe	4a	2.85	.
9	Cr	4b	16	Fe	4a	2.85	.
10	Cr	4b	11	Cr	4b	2.85	.
10	Cr	4b	12	Cr	4b	2.47	.
10	Cr	4b	13	Fe	4a	2.47	.
10	Cr	4b	14	Fe	4a	2.47	.
10	Cr	4b	15	Fe	4a	2.47	.
10	Cr	4b	16	Fe	4a	2.47	.
11	Cr	4b	12	Cr	4b	2.47	.
11	Cr	4b	13	Fe	4a	2.47	.
11	Cr	4b	14	Fe	4a	2.47	.
11	Cr	4b	15	Fe	4a	2.47	.
11	Cr	4b	16	Fe	4a	2.47	.
12	Cr	4b	13	Fe	4a	4.94	.
12	Cr	4b	14	Fe	4a	2.85	.
12	Cr	4b	15	Fe	4a	2.85	.
12	Cr	4b	16	Fe	4a	2.85	.
13	Fe	4a	14	Fe	4a	4.03	.
13	Fe	4a	15	Fe	4a	4.03	.
13	Fe	4a	16	Fe	4a	4.03	.
14	Fe	4a	15	Fe	4a	4.03	.
14	Fe	4a	16	Fe	4a	4.03	.
15	Fe	4a	16	Fe	4a	4.03	.

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:

Cr3Fe

ID:

MMD-1041

Explore database:

Compounds with the same formula: Cr3Fe (3 entries found)

Compounds with the same elements: Cr-Fe (8 entries found)

Space group:

Crystal system

cubic

Space group number

225

Hermann-Mauguin

Fm-3m

Hall

-F 4 2 3

Point group

m-3m

Structure data:

Normalized formula

Cr3Fe

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.7055

b (Å)

5.7055

c (Å)

5.7055

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

185.731

Density (g/cm3)

7.576

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

109.8 meV/atom

Formation energy above hull

109.8 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Cr3Fe

3 entries found

Compounds with the same elements: Cr-Fe

8 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.63 μB/cell

Averaged magnetic moment

0.48 μB/atom

Magnetic polarization, Js = μ0Ms

0.48 T (= 382.0 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:

Methods:

DFT calculations

LMTO-GF calculations

References:

References

Cr₃Fe

Compounds with the same formula: Cr₃Fe (3 entries found)

Cr₃Fe

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Cr₃Fe

7.63 μ_B/cell

0.48 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.48 T (= 382.0 emu/cm³)

Curie temperature, T_C