NovoMag Database

Material:

GaFe₄

ID:

MMD-1130

Explore database:

Compounds with the same formula: GaFe₄ (1 entry found)

Compounds with the same elements: Ga-Fe (11 entries found)

Space group:

Crystal system	orthorhombic
Space group number	69
Hermann-Mauguin	Fmmm
Hall	-F 2 2
Point group	mmm

Structure data:

Normalized formula	GaFe₄
The number of formula units per unit cell	4
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	2.9598
b (Å)	4.1351
c (Å)	19.8944
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	243.492
Density (g/cm³)	7.995

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	10.6 meV/atom
Formation energy above hull	112.1 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: GaFe₄	1 entry found
Compounds with the same elements: Ga-Fe	11 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	36.27 μ_B/cell
Averaged magnetic moment	1.81 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.74 T (= 1384.6 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.61 MJ/m³ (= 0.92 meV/cell)
Magnetic anisotropy constant, K^b-c	0.40 MJ/m³ (= 0.60 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.21 MJ/m³ (= -0.32 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.50

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	Ga	4a	0.000000	0.000000	0.000000	-0.06	.	.
2	Ga	4a	0.000000	0.500000	0.500000	-0.06	.	.
3	Ga	4a	0.500000	0.000000	0.500000	-0.06	.	.
4	Ga	4a	0.500000	0.500000	0.000000	-0.06	.	.
5	Fe	8i	0.500000	0.000000	0.898371	2.20	.	.
6	Fe	8i	0.000000	0.000000	0.799895	2.46	.	.
7	Fe	8i	0.500000	0.000000	0.700105	2.46	.	.
8	Fe	8i	0.000000	0.000000	0.601629	2.20	.	.
9	Fe	8i	0.500000	0.500000	0.398371	2.20	.	.
10	Fe	8i	0.000000	0.500000	0.299895	2.46	.	.
11	Fe	8i	0.500000	0.500000	0.200105	2.46	.	.
12	Fe	8i	0.000000	0.500000	0.101629	2.20	.	.
13	Fe	8i	0.000000	0.000000	0.398371	2.20	.	.
14	Fe	8i	0.500000	0.000000	0.299895	2.46	.	.
15	Fe	8i	0.000000	0.000000	0.200105	2.46	.	.
16	Fe	8i	0.500000	0.000000	0.101629	2.20	.	.
17	Fe	8i	0.000000	0.500000	0.898371	2.20	.	.
18	Fe	8i	0.500000	0.500000	0.799895	2.46	.	.
19	Fe	8i	0.000000	0.500000	0.700105	2.46	.	.
20	Fe	8i	0.500000	0.500000	0.601629	2.20	.	.

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	Ga	4a	2	Ga	4a	10.16	.
1	Ga	4a	3	Ga	4a	10.06	.
1	Ga	4a	4	Ga	4a	2.54	.
1	Ga	4a	5	Fe	8i	2.51	.
1	Ga	4a	6	Fe	8i	3.98	.
1	Ga	4a	7	Fe	8i	6.15	.
1	Ga	4a	8	Fe	8i	7.93	.
1	Ga	4a	9	Fe	8i	8.32	.
1	Ga	4a	10	Fe	8i	6.31	.
1	Ga	4a	11	Fe	8i	4.72	.
1	Ga	4a	12	Fe	8i	2.89	.
1	Ga	4a	13	Fe	8i	7.93	.
1	Ga	4a	14	Fe	8i	6.15	.
1	Ga	4a	15	Fe	8i	3.98	.
1	Ga	4a	16	Fe	8i	2.51	.
1	Ga	4a	17	Fe	8i	2.89	.
1	Ga	4a	18	Fe	8i	4.72	.
1	Ga	4a	19	Fe	8i	6.31	.
1	Ga	4a	20	Fe	8i	8.32	.
2	Ga	4a	3	Ga	4a	2.54	.
2	Ga	4a	4	Ga	4a	10.06	.
2	Ga	4a	5	Fe	8i	8.32	.
2	Ga	4a	6	Fe	8i	6.31	.
2	Ga	4a	7	Fe	8i	4.72	.
2	Ga	4a	8	Fe	8i	2.89	.
2	Ga	4a	9	Fe	8i	2.51	.
2	Ga	4a	10	Fe	8i	3.98	.
2	Ga	4a	11	Fe	8i	6.15	.
2	Ga	4a	12	Fe	8i	7.93	.
2	Ga	4a	13	Fe	8i	2.89	.
2	Ga	4a	14	Fe	8i	4.72	.
2	Ga	4a	15	Fe	8i	6.31	.
2	Ga	4a	16	Fe	8i	8.32	.
2	Ga	4a	17	Fe	8i	7.93	.
2	Ga	4a	18	Fe	8i	6.15	.
2	Ga	4a	19	Fe	8i	3.98	.
2	Ga	4a	20	Fe	8i	2.51	.
3	Ga	4a	4	Ga	4a	10.16	.
3	Ga	4a	5	Fe	8i	7.93	.
3	Ga	4a	6	Fe	8i	6.15	.
3	Ga	4a	7	Fe	8i	3.98	.
3	Ga	4a	8	Fe	8i	2.51	.
3	Ga	4a	9	Fe	8i	2.89	.
3	Ga	4a	10	Fe	8i	4.72	.
3	Ga	4a	11	Fe	8i	6.31	.
3	Ga	4a	12	Fe	8i	8.32	.
3	Ga	4a	13	Fe	8i	2.51	.
3	Ga	4a	14	Fe	8i	3.98	.
3	Ga	4a	15	Fe	8i	6.15	.
3	Ga	4a	16	Fe	8i	7.93	.
3	Ga	4a	17	Fe	8i	8.32	.
3	Ga	4a	18	Fe	8i	6.31	.
3	Ga	4a	19	Fe	8i	4.72	.
3	Ga	4a	20	Fe	8i	2.89	.
4	Ga	4a	5	Fe	8i	2.89	.
4	Ga	4a	6	Fe	8i	4.72	.
4	Ga	4a	7	Fe	8i	6.31	.
4	Ga	4a	8	Fe	8i	8.32	.
4	Ga	4a	9	Fe	8i	7.93	.
4	Ga	4a	10	Fe	8i	6.15	.
4	Ga	4a	11	Fe	8i	3.98	.
4	Ga	4a	12	Fe	8i	2.51	.
4	Ga	4a	13	Fe	8i	8.32	.
4	Ga	4a	14	Fe	8i	6.31	.
4	Ga	4a	15	Fe	8i	4.72	.
4	Ga	4a	16	Fe	8i	2.89	.
4	Ga	4a	17	Fe	8i	2.51	.
4	Ga	4a	18	Fe	8i	3.98	.
4	Ga	4a	19	Fe	8i	6.15	.
4	Ga	4a	20	Fe	8i	7.93	.
5	Fe	8i	6	Fe	8i	2.46	.
5	Fe	8i	7	Fe	8i	3.94	.
5	Fe	8i	8	Fe	8i	6.09	.
5	Fe	8i	9	Fe	8i	10.16	.
5	Fe	8i	10	Fe	8i	8.38	.
5	Fe	8i	11	Fe	8i	6.35	.
5	Fe	8i	12	Fe	8i	4.78	.
5	Fe	8i	13	Fe	8i	10.06	.
5	Fe	8i	14	Fe	8i	7.99	.
5	Fe	8i	15	Fe	8i	6.18	.
5	Fe	8i	16	Fe	8i	4.04	.
5	Fe	8i	17	Fe	8i	2.54	.
5	Fe	8i	18	Fe	8i	2.85	.
5	Fe	8i	19	Fe	8i	4.69	.
5	Fe	8i	20	Fe	8i	6.26	.
6	Fe	8i	7	Fe	8i	2.48	.
6	Fe	8i	8	Fe	8i	3.94	.
6	Fe	8i	9	Fe	8i	8.38	.
6	Fe	8i	10	Fe	8i	10.16	.
6	Fe	8i	11	Fe	8i	8.36	.
6	Fe	8i	12	Fe	8i	6.35	.
6	Fe	8i	13	Fe	8i	7.99	.
6	Fe	8i	14	Fe	8i	10.06	.
6	Fe	8i	15	Fe	8i	7.96	.
6	Fe	8i	16	Fe	8i	6.18	.
6	Fe	8i	17	Fe	8i	2.85	.
6	Fe	8i	18	Fe	8i	2.54	.
6	Fe	8i	19	Fe	8i	2.87	.
6	Fe	8i	20	Fe	8i	4.69	.
7	Fe	8i	8	Fe	8i	2.46	.
7	Fe	8i	9	Fe	8i	6.35	.
7	Fe	8i	10	Fe	8i	8.36	.
7	Fe	8i	11	Fe	8i	10.16	.
7	Fe	8i	12	Fe	8i	8.38	.
7	Fe	8i	13	Fe	8i	6.18	.
7	Fe	8i	14	Fe	8i	7.96	.
7	Fe	8i	15	Fe	8i	10.06	.
7	Fe	8i	16	Fe	8i	7.99	.
7	Fe	8i	17	Fe	8i	4.69	.
7	Fe	8i	18	Fe	8i	2.87	.
7	Fe	8i	19	Fe	8i	2.54	.
7	Fe	8i	20	Fe	8i	2.85	.
8	Fe	8i	9	Fe	8i	4.78	.
8	Fe	8i	10	Fe	8i	6.35	.
8	Fe	8i	11	Fe	8i	8.38	.
8	Fe	8i	12	Fe	8i	10.16	.
8	Fe	8i	13	Fe	8i	4.04	.
8	Fe	8i	14	Fe	8i	6.18	.
8	Fe	8i	15	Fe	8i	7.99	.
8	Fe	8i	16	Fe	8i	10.06	.
8	Fe	8i	17	Fe	8i	6.26	.
8	Fe	8i	18	Fe	8i	4.69	.
8	Fe	8i	19	Fe	8i	2.85	.
8	Fe	8i	20	Fe	8i	2.54	.
9	Fe	8i	10	Fe	8i	2.46	.
9	Fe	8i	11	Fe	8i	3.94	.
9	Fe	8i	12	Fe	8i	6.09	.
9	Fe	8i	13	Fe	8i	2.54	.
9	Fe	8i	14	Fe	8i	2.85	.
9	Fe	8i	15	Fe	8i	4.69	.
9	Fe	8i	16	Fe	8i	6.26	.
9	Fe	8i	17	Fe	8i	10.06	.
9	Fe	8i	18	Fe	8i	7.99	.
9	Fe	8i	19	Fe	8i	6.18	.
9	Fe	8i	20	Fe	8i	4.04	.
10	Fe	8i	11	Fe	8i	2.48	.
10	Fe	8i	12	Fe	8i	3.94	.
10	Fe	8i	13	Fe	8i	2.85	.
10	Fe	8i	14	Fe	8i	2.54	.
10	Fe	8i	15	Fe	8i	2.87	.
10	Fe	8i	16	Fe	8i	4.69	.
10	Fe	8i	17	Fe	8i	7.99	.
10	Fe	8i	18	Fe	8i	10.06	.
10	Fe	8i	19	Fe	8i	7.96	.
10	Fe	8i	20	Fe	8i	6.18	.
11	Fe	8i	12	Fe	8i	2.46	.
11	Fe	8i	13	Fe	8i	4.69	.
11	Fe	8i	14	Fe	8i	2.87	.
11	Fe	8i	15	Fe	8i	2.54	.
11	Fe	8i	16	Fe	8i	2.85	.
11	Fe	8i	17	Fe	8i	6.18	.
11	Fe	8i	18	Fe	8i	7.96	.
11	Fe	8i	19	Fe	8i	10.06	.
11	Fe	8i	20	Fe	8i	7.99	.
12	Fe	8i	13	Fe	8i	6.26	.
12	Fe	8i	14	Fe	8i	4.69	.
12	Fe	8i	15	Fe	8i	2.85	.
12	Fe	8i	16	Fe	8i	2.54	.
12	Fe	8i	17	Fe	8i	4.04	.
12	Fe	8i	18	Fe	8i	6.18	.
12	Fe	8i	19	Fe	8i	7.99	.
12	Fe	8i	20	Fe	8i	10.06	.
13	Fe	8i	14	Fe	8i	2.46	.
13	Fe	8i	15	Fe	8i	3.94	.
13	Fe	8i	16	Fe	8i	6.09	.
13	Fe	8i	17	Fe	8i	10.16	.
13	Fe	8i	18	Fe	8i	8.38	.
13	Fe	8i	19	Fe	8i	6.35	.
13	Fe	8i	20	Fe	8i	4.78	.
14	Fe	8i	15	Fe	8i	2.48	.
14	Fe	8i	16	Fe	8i	3.94	.
14	Fe	8i	17	Fe	8i	8.38	.
14	Fe	8i	18	Fe	8i	10.16	.
14	Fe	8i	19	Fe	8i	8.36	.
14	Fe	8i	20	Fe	8i	6.35	.
15	Fe	8i	16	Fe	8i	2.46	.
15	Fe	8i	17	Fe	8i	6.35	.
15	Fe	8i	18	Fe	8i	8.36	.
15	Fe	8i	19	Fe	8i	10.16	.
15	Fe	8i	20	Fe	8i	8.38	.
16	Fe	8i	17	Fe	8i	4.78	.
16	Fe	8i	18	Fe	8i	6.35	.
16	Fe	8i	19	Fe	8i	8.38	.
16	Fe	8i	20	Fe	8i	10.16	.
17	Fe	8i	18	Fe	8i	2.46	.
17	Fe	8i	19	Fe	8i	3.94	.
17	Fe	8i	20	Fe	8i	6.09	.
18	Fe	8i	19	Fe	8i	2.48	.
18	Fe	8i	20	Fe	8i	3.94	.
19	Fe	8i	20	Fe	8i	2.46	.

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) = (22, 16, 4) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

GaFe4

ID:

MMD-1130

Explore database:

Compounds with the same formula: GaFe4 (1 entry found)

Compounds with the same elements: Ga-Fe (11 entries found)

Space group:

Crystal system

orthorhombic

Space group number

69

Hermann-Mauguin

Fmmm

Hall

-F 2 2

Point group

mmm

Structure data:

Normalized formula

GaFe4

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.9598

b (Å)

4.1351

c (Å)

19.8944

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

243.492

Density (g/cm3)

7.995

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

10.6 meV/atom

Formation energy above hull

112.1 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: GaFe4

1 entry found

Compounds with the same elements: Ga-Fe

11 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

36.27 μB/cell

Averaged magnetic moment

1.81 μB/atom

Magnetic polarization, Js = μ0Ms

1.74 T (= 1384.6 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.61 MJ/m3 (= 0.92 meV/cell)

Magnetic anisotropy constant, Kb-c

0.40 MJ/m3 (= 0.60 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.21 MJ/m3 (= -0.32 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.50

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

Site-resolved magnetic moments:

GaFe₄

Compounds with the same formula: GaFe₄ (1 entry found)

GaFe₄

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: GaFe₄

36.27 μ_B/cell

1.81 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.74 T (= 1384.6 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.61 MJ/m³ (= 0.92 meV/cell)

Magnetic anisotropy constant, K^b-c

0.40 MJ/m³ (= 0.60 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.21 MJ/m³ (= -0.32 meV/cell)