NovoMag Database

Material:

Ga₃Co

ID:

MMD-1385

Explore database:

Compounds with the same formula: Ga₃Co (1 entry found)

Compounds with the same elements: Ga-Co (5 entries found)

Space group:

Crystal system	tetragonal
Space group number	136
Hermann-Mauguin	P4_2/mnm
Hall	-P 4n 2n
Point group	4/mmm

Structure data:

Normalized formula	Ga₃Co
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)	6.2705
b (Å)	6.2705
c (Å)	6.4665
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	254.256
Density (g/cm³)	7.004

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-242.5 meV/atom
Formation energy above hull	0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: Ga₃Co	1 entry found
Compounds with the same elements: Ga-Co	5 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	non-magnetic
Total magnetic moment	0.00 μ_B/cell
Averaged magnetic moment	0.00 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.00 T (= 0.0 emu/cm³)

Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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	4c	0.500000	0.000000	0.000000	0.00	.	.
2	Ga	4c	0.500000	0.000000	0.500000	0.00	.	.
3	Ga	4c	0.000000	0.500000	0.000000	0.00	.	.
4	Ga	4c	0.000000	0.500000	0.500000	0.00	.	.
5	Ga	8j	0.651281	0.348719	0.744995	-0.00	.	.
6	Ga	8j	0.848719	0.848719	0.755005	-0.00	.	.
7	Ga	8j	0.151281	0.151281	0.755005	-0.00	.	.
8	Ga	8j	0.348719	0.651281	0.744995	-0.00	.	.
9	Ga	8j	0.348719	0.651281	0.255005	-0.00	.	.
10	Ga	8j	0.651281	0.348719	0.255005	-0.00	.	.
11	Ga	8j	0.848719	0.848719	0.244995	-0.00	.	.
12	Ga	8j	0.151281	0.151281	0.244995	-0.00	.	.
13	Co	4g	0.845143	0.154857	0.000000	0.00	.	.
14	Co	4g	0.654857	0.654857	0.500000	0.00	.	.
15	Co	4g	0.345143	0.345143	0.500000	0.00	.	.
16	Co	4g	0.154857	0.845143	0.000000	0.00	.	.

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	4c	2	Ga	4c	3.23	.
1	Ga	4c	3	Ga	4c	4.43	.
1	Ga	4c	4	Ga	4c	5.49	.
1	Ga	4c	5	Ga	8j	2.90	.
1	Ga	4c	6	Ga	8j	2.86	.
1	Ga	4c	7	Ga	8j	2.86	.
1	Ga	4c	8	Ga	8j	2.90	.
1	Ga	4c	9	Ga	8j	2.90	.
1	Ga	4c	10	Ga	8j	2.90	.
1	Ga	4c	11	Ga	8j	2.86	.
1	Ga	4c	12	Ga	8j	2.86	.
1	Ga	4c	13	Co	4g	2.37	.
1	Ga	4c	14	Co	4g	4.01	.
1	Ga	4c	15	Co	4g	4.01	.
1	Ga	4c	16	Co	4g	2.37	.
2	Ga	4c	3	Ga	4c	5.49	.
2	Ga	4c	4	Ga	4c	4.43	.
2	Ga	4c	5	Ga	8j	2.86	.
2	Ga	4c	6	Ga	8j	2.90	.
2	Ga	4c	7	Ga	8j	2.90	.
2	Ga	4c	8	Ga	8j	2.86	.
2	Ga	4c	9	Ga	8j	2.86	.
2	Ga	4c	10	Ga	8j	2.86	.
2	Ga	4c	11	Ga	8j	2.90	.
2	Ga	4c	12	Ga	8j	2.90	.
2	Ga	4c	13	Co	4g	4.01	.
2	Ga	4c	14	Co	4g	2.37	.
2	Ga	4c	15	Co	4g	2.37	.
2	Ga	4c	16	Co	4g	4.01	.
3	Ga	4c	4	Ga	4c	3.23	.
3	Ga	4c	5	Ga	8j	2.90	.
3	Ga	4c	6	Ga	8j	2.86	.
3	Ga	4c	7	Ga	8j	2.86	.
3	Ga	4c	8	Ga	8j	2.90	.
3	Ga	4c	9	Ga	8j	2.90	.
3	Ga	4c	10	Ga	8j	2.90	.
3	Ga	4c	11	Ga	8j	2.86	.
3	Ga	4c	12	Ga	8j	2.86	.
3	Ga	4c	13	Co	4g	2.37	.
3	Ga	4c	14	Co	4g	4.01	.
3	Ga	4c	15	Co	4g	4.01	.
3	Ga	4c	16	Co	4g	2.37	.
4	Ga	4c	5	Ga	8j	2.86	.
4	Ga	4c	6	Ga	8j	2.90	.
4	Ga	4c	7	Ga	8j	2.90	.
4	Ga	4c	8	Ga	8j	2.86	.
4	Ga	4c	9	Ga	8j	2.86	.
4	Ga	4c	10	Ga	8j	2.86	.
4	Ga	4c	11	Ga	8j	2.90	.
4	Ga	4c	12	Ga	8j	2.90	.
4	Ga	4c	13	Co	4g	4.01	.
4	Ga	4c	14	Co	4g	2.37	.
4	Ga	4c	15	Co	4g	2.37	.
4	Ga	4c	16	Co	4g	4.01	.
5	Ga	8j	6	Ga	8j	3.37	.
5	Ga	8j	7	Ga	8j	3.37	.
5	Ga	8j	8	Ga	8j	2.68	.
5	Ga	8j	9	Ga	8j	4.15	.
5	Ga	8j	10	Ga	8j	3.17	.
5	Ga	8j	11	Ga	8j	4.67	.
5	Ga	8j	12	Ga	8j	4.67	.
5	Ga	8j	13	Co	4g	2.38	.
5	Ga	8j	14	Co	4g	2.49	.
5	Ga	8j	15	Co	4g	2.49	.
5	Ga	8j	16	Co	4g	4.70	.
6	Ga	8j	7	Ga	8j	2.68	.
6	Ga	8j	8	Ga	8j	3.37	.
6	Ga	8j	9	Ga	8j	4.67	.
6	Ga	8j	10	Ga	8j	4.67	.
6	Ga	8j	11	Ga	8j	3.17	.
6	Ga	8j	12	Ga	8j	4.15	.
6	Ga	8j	13	Co	4g	2.49	.
6	Ga	8j	14	Co	4g	2.38	.
6	Ga	8j	15	Co	4g	4.70	.
6	Ga	8j	16	Co	4g	2.49	.
7	Ga	8j	8	Ga	8j	3.37	.
7	Ga	8j	9	Ga	8j	4.67	.
7	Ga	8j	10	Ga	8j	4.67	.
7	Ga	8j	11	Ga	8j	4.15	.
7	Ga	8j	12	Ga	8j	3.17	.
7	Ga	8j	13	Co	4g	2.49	.
7	Ga	8j	14	Co	4g	4.70	.
7	Ga	8j	15	Co	4g	2.38	.
7	Ga	8j	16	Co	4g	2.49	.
8	Ga	8j	9	Ga	8j	3.17	.
8	Ga	8j	10	Ga	8j	4.15	.
8	Ga	8j	11	Ga	8j	4.67	.
8	Ga	8j	12	Ga	8j	4.67	.
8	Ga	8j	13	Co	4g	4.70	.
8	Ga	8j	14	Co	4g	2.49	.
8	Ga	8j	15	Co	4g	2.49	.
8	Ga	8j	16	Co	4g	2.38	.
9	Ga	8j	10	Ga	8j	2.68	.
9	Ga	8j	11	Ga	8j	3.37	.
9	Ga	8j	12	Ga	8j	3.37	.
9	Ga	8j	13	Co	4g	4.70	.
9	Ga	8j	14	Co	4g	2.49	.
9	Ga	8j	15	Co	4g	2.49	.
9	Ga	8j	16	Co	4g	2.38	.
10	Ga	8j	11	Ga	8j	3.37	.
10	Ga	8j	12	Ga	8j	3.37	.
10	Ga	8j	13	Co	4g	2.38	.
10	Ga	8j	14	Co	4g	2.49	.
10	Ga	8j	15	Co	4g	2.49	.
10	Ga	8j	16	Co	4g	4.70	.
11	Ga	8j	12	Ga	8j	2.68	.
11	Ga	8j	13	Co	4g	2.49	.
11	Ga	8j	14	Co	4g	2.38	.
11	Ga	8j	15	Co	4g	4.70	.
11	Ga	8j	16	Co	4g	2.49	.
12	Ga	8j	13	Co	4g	2.49	.
12	Ga	8j	14	Co	4g	4.70	.
12	Ga	8j	15	Co	4g	2.38	.
12	Ga	8j	16	Co	4g	2.49	.
13	Co	4g	14	Co	4g	4.66	.
13	Co	4g	15	Co	4g	4.66	.
13	Co	4g	16	Co	4g	2.75	.
14	Co	4g	15	Co	4g	2.75	.
14	Co	4g	16	Co	4g	4.66	.
15	Co	4g	16	Co	4g	4.66	.

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:

Ga3Co

ID:

MMD-1385

Explore database:

Compounds with the same formula: Ga3Co (1 entry found)

Compounds with the same elements: Ga-Co (5 entries found)

Space group:

Crystal system

tetragonal

Space group number

136

Hermann-Mauguin

P4_2/mnm

Hall

-P 4n 2n

Point group

4/mmm

Structure data:

Normalized formula

Ga3Co

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)

6.2705

b (Å)

6.2705

c (Å)

6.4665

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

254.256

Density (g/cm3)

7.004

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-242.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: Ga3Co

1 entry found

Compounds with the same elements: Ga-Co

5 entries found

Magnetic properties:

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)

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

Materials Project: mp-20559

Ga₃Co

Compounds with the same formula: Ga₃Co (1 entry found)

Ga₃Co

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Ga₃Co

0.00 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)