NovoMag Database

Material:

V₉Ga₄Fe₃

ID:

MMD-2202

Explore database:

Compounds with the same formula: V₉Ga₄Fe₃ (1 entry found)

Compounds with the same elements: V-Ga-Fe (3 entries found)

Space group:

Crystal system	monoclinic
Space group number	6
Hermann-Mauguin	Pm
Hall	P -2y
Point group	m

Structure data:

Normalized formula	V₉Ga₄Fe₃
The number of formula units per unit cell	1
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	14
Structure search	MP

Lattice parameters:

a (Å)	4.7003
b (Å)	4.6650
c (Å)	9.4158
α (deg.)	90.000
β (deg.)	90.297
γ (deg.)	90.000
Volume (Å³)	206.458
Density (g/cm³)	7.278

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-216.4 meV/atom
Formation energy above hull	0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: V₉Ga₄Fe₃	1 entry found
Compounds with the same elements: V-Ga-Fe	3 entries found
Binary compounds in V-Ga system	No entries found
Binary compounds in V-Fe system	7 entries found
Binary compounds in Ga-Fe system	11 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	0.02 μ_B/cell
Averaged magnetic moment	0.00 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.00 T (= 0.0 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	V	1b	0.749768	0.500000	0.499377	0.00	.	.
2	V	2c	0.002227	0.750429	0.752243	0.00	.	.
3	V	2c	0.998684	0.749687	0.248873	0.00	.	.
4	V	2c	0.496708	0.000000	0.878586	0.01	.	.
5	V	2c	0.497218	0.000000	0.374359	0.01	.	.
6	V	1a	0.257362	0.500000	0.998279	0.01	.	.
7	V	1a	0.247975	0.500000	0.499519	0.00	.	.
8	V	1b	0.002227	0.249571	0.752243	0.00	.	.
9	V	1b	0.998684	0.250313	0.248873	0.00	.	.
10	Ga	1b	0.501551	0.500000	0.750927	0.00	.	.
11	Ga	1b	0.500948	0.500000	0.246171	0.00	.	.
12	Ga	1a	0.995316	0.000000	0.001150	0.00	.	.
13	Ga	1a	0.999652	0.000000	0.500828	0.00	.	.
14	Fe	1a	0.499261	0.000000	0.626606	-0.01	.	.
15	Fe	1a	0.500436	0.000000	0.124108	-0.02	.	.
16	Fe	1b	0.751982	0.500000	0.997858	-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	V	1b	2	V	2c	2.90	.
1	V	1b	3	V	2c	2.88	.
1	V	1b	4	V	2c	4.43	.
1	V	1b	5	V	2c	2.87	.
1	V	1b	6	V	1a	5.24	.
1	V	1b	7	V	1a	2.34	.
1	V	1b	8	V	1b	2.90	.
1	V	1b	9	V	1b	2.88	.
1	V	1b	10	Ga	1b	2.65	.
1	V	1b	11	Ga	1b	2.65	.
1	V	1b	12	Ga	1a	5.37	.
1	V	1b	13	Ga	1a	2.61	.
1	V	1b	14	Fe	1a	2.88	.
1	V	1b	15	Fe	1a	4.39	.
1	V	1b	16	Fe	1b	4.69	.
2	V	2c	3	V	2c	4.68	.
2	V	2c	4	V	2c	2.85	.
2	V	2c	5	V	2c	4.42	.
2	V	2c	6	V	1a	2.85	.
2	V	2c	7	V	1a	2.90	.
2	V	2c	8	V	1b	2.33	.
2	V	2c	9	V	1b	5.23	.
2	V	2c	10	Ga	1b	2.62	.
2	V	2c	11	Ga	1b	5.33	.
2	V	2c	12	Ga	1a	2.62	.
2	V	2c	13	Ga	1a	2.64	.
2	V	2c	14	Fe	1a	2.87	.
2	V	2c	15	Fe	1a	4.36	.
2	V	2c	16	Fe	1b	2.85	.
3	V	2c	4	V	2c	4.36	.
3	V	2c	5	V	2c	2.87	.
3	V	2c	6	V	1a	2.90	.
3	V	2c	7	V	1a	2.88	.
3	V	2c	8	V	1b	5.23	.
3	V	2c	9	V	1b	2.33	.
3	V	2c	10	Ga	1b	5.36	.
3	V	2c	11	Ga	1b	2.61	.
3	V	2c	12	Ga	1a	2.61	.
3	V	2c	13	Ga	1a	2.64	.
3	V	2c	14	Fe	1a	4.41	.
3	V	2c	15	Fe	1a	2.86	.
3	V	2c	16	Fe	1b	2.87	.
4	V	2c	5	V	2c	4.67	.
4	V	2c	6	V	1a	2.83	.
4	V	2c	7	V	1a	4.42	.
4	V	2c	8	V	1b	2.85	.
4	V	2c	9	V	1b	4.36	.
4	V	2c	10	Ga	1b	2.62	.
4	V	2c	11	Ga	1b	4.17	.
4	V	2c	12	Ga	1a	2.61	.
4	V	2c	13	Ga	1a	4.25	.
4	V	2c	14	Fe	1a	2.37	.
4	V	2c	15	Fe	1a	2.31	.
4	V	2c	16	Fe	1b	2.85	.
5	V	2c	6	V	1a	4.38	.
5	V	2c	7	V	1a	2.87	.
5	V	2c	8	V	1b	4.42	.
5	V	2c	9	V	1b	2.87	.
5	V	2c	10	Ga	1b	4.24	.
5	V	2c	11	Ga	1b	2.63	.
5	V	2c	12	Ga	1a	4.22	.
5	V	2c	13	Ga	1a	2.63	.
5	V	2c	14	Fe	1a	2.38	.
5	V	2c	15	Fe	1a	2.36	.
5	V	2c	16	Fe	1b	4.41	.
6	V	1a	7	V	1a	4.70	.
6	V	1a	8	V	1b	2.85	.
6	V	1a	9	V	1b	2.90	.
6	V	1a	10	Ga	1b	2.60	.
6	V	1a	11	Ga	1b	2.59	.
6	V	1a	12	Ga	1a	2.64	.
6	V	1a	13	Ga	1a	5.37	.
6	V	1a	14	Fe	1a	4.36	.
6	V	1a	15	Fe	1a	2.85	.
6	V	1a	16	Fe	1b	2.32	.
7	V	1a	8	V	1b	2.90	.
7	V	1a	9	V	1b	2.88	.
7	V	1a	10	Ga	1b	2.64	.
7	V	1a	11	Ga	1b	2.67	.
7	V	1a	12	Ga	1a	5.37	.
7	V	1a	13	Ga	1a	2.61	.
7	V	1a	14	Fe	1a	2.87	.
7	V	1a	15	Fe	1a	4.40	.
7	V	1a	16	Fe	1b	5.25	.
8	V	1b	9	V	1b	4.68	.
8	V	1b	10	Ga	1b	2.62	.
8	V	1b	11	Ga	1b	5.33	.
8	V	1b	12	Ga	1a	2.62	.
8	V	1b	13	Ga	1a	2.64	.
8	V	1b	14	Fe	1a	2.87	.
8	V	1b	15	Fe	1a	4.36	.
8	V	1b	16	Fe	1b	2.85	.
9	V	1b	10	Ga	1b	5.36	.
9	V	1b	11	Ga	1b	2.61	.
9	V	1b	12	Ga	1a	2.61	.
9	V	1b	13	Ga	1a	2.64	.
9	V	1b	14	Fe	1a	4.41	.
9	V	1b	15	Fe	1a	2.86	.
9	V	1b	16	Fe	1b	2.87	.
10	Ga	1b	11	Ga	1b	4.66	.
10	Ga	1b	12	Ga	1a	4.04	.
10	Ga	1b	13	Ga	1a	4.06	.
10	Ga	1b	14	Fe	1a	2.61	.
10	Ga	1b	15	Fe	1a	4.22	.
10	Ga	1b	16	Fe	1b	2.60	.
11	Ga	1b	12	Ga	1a	4.03	.
11	Ga	1b	13	Ga	1a	4.08	.
11	Ga	1b	14	Fe	1a	4.27	.
11	Ga	1b	15	Fe	1a	2.60	.
11	Ga	1b	16	Fe	1b	2.62	.
12	Ga	1a	13	Ga	1a	4.70	.
12	Ga	1a	14	Fe	1a	4.22	.
12	Ga	1a	15	Fe	1a	2.60	.
12	Ga	1a	16	Fe	1b	2.60	.
13	Ga	1a	14	Fe	1a	2.62	.
13	Ga	1a	15	Fe	1a	4.24	.
13	Ga	1a	16	Fe	1b	5.36	.
14	Fe	1a	15	Fe	1a	4.68	.
14	Fe	1a	16	Fe	1b	4.36	.
15	Fe	1a	16	Fe	1b	2.88	.

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:

V9Ga4Fe3

ID:

MMD-2202

Explore database:

Compounds with the same formula: V9Ga4Fe3 (1 entry found)

Compounds with the same elements: V-Ga-Fe (3 entries found)

Space group:

Crystal system

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

V9Ga4Fe3

The number of formula units per unit cell

1

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

14

Structure search

MP

Lattice parameters:

a (Å)

4.7003

b (Å)

4.6650

c (Å)

9.4158

α (deg.)

90.000

β (deg.)

90.297

γ (deg.)

90.000

Volume (Å3)

206.458

Density (g/cm3)

7.278

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-216.4 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: V9Ga4Fe3

1 entry found

Compounds with the same elements: V-Ga-Fe

3 entries found

Binary compounds in V-Ga system

No entries found

Binary compounds in V-Fe system

7 entries found

Binary compounds in Ga-Fe system

11 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.02 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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:

V₉Ga₄Fe₃

Compounds with the same formula: V₉Ga₄Fe₃ (1 entry found)

V₉Ga₄Fe₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: V₉Ga₄Fe₃

0.02 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)

Curie temperature, T_C