NovoMag Database

Material:

Co₄Ge

ID:

MMD-804

Explore database:

Compounds with the same formula: Co₄Ge (8 entries found)

Compounds with the same elements: Co-Ge (27 entries found)

Space group:

Crystal system	monoclinic
Space group number	12
Hermann-Mauguin	C2/m
Hall	-C 2y
Point group	2/m

Structure data:

Normalized formula	Co₄Ge
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	6
Structure search	AGA search

Lattice parameters:

a (Å)	7.7720
b (Å)	3.6010
c (Å)	8.0250
α (deg.)	90.000
β (deg.)	92.202
γ (deg.)	90.000
Volume (Å³)	224.430
Density (g/cm³)	9.127

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-47.3 meV/atom
Formation energy above hull	33.2 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Co₄Ge	8 entries found
Compounds with the same elements: Co-Ge	27 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	19.36 μ_B/cell
Averaged magnetic moment	0.97 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.01 T (= 803.7 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.45 MJ/m³ (= 0.63 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.21 MJ/m³ (= -0.29 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.66 MJ/m³ (= -0.92 meV/cell)
Magnetic easy axis	b
Magnetic hardness parameter, κ	0.75

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	Co	4i	0.097230	0.000000	0.802900	1.18	.	.
2	Co	4i	0.902770	0.000000	0.197100	1.18	.	.
3	Co	4i	0.597230	0.500000	0.802900	1.18	.	.
4	Co	4i	0.402770	0.500000	0.197100	1.18	.	.
5	Co	2b	0.000000	0.500000	0.000000	1.32	.	.
6	Co	2b	0.500000	0.000000	0.000000	1.32	.	.
7	Co	4i	0.794830	0.000000	0.907850	1.63	.	.
8	Co	4i	0.205170	0.000000	0.092150	1.63	.	.
9	Co	4i	0.294830	0.500000	0.907850	1.63	.	.
10	Co	4i	0.705170	0.500000	0.092150	1.63	.	.
11	Co	4i	0.299170	0.000000	0.397990	0.96	.	.
12	Co	4i	0.700830	0.000000	0.602010	0.96	.	.
13	Co	4i	0.799170	0.500000	0.397990	0.96	.	.
14	Co	4i	0.200830	0.500000	0.602010	0.96	.	.
15	Co	2c	-0.000000	0.000000	0.500000	1.33	.	.
16	Co	2c	0.500000	0.500000	0.500000	1.33	.	.
17	Ge	4i	0.601730	0.000000	0.300280	-0.05	.	.
18	Ge	4i	0.398270	0.000000	0.699720	-0.05	.	.
19	Ge	4i	0.101730	0.500000	0.300280	-0.05	.	.
20	Ge	4i	0.898270	0.500000	0.699720	-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	Co	4i	2	Co	4i	3.56	.
1	Co	4i	3	Co	4i	4.28	.
1	Co	4i	4	Co	4i	4.28	.
1	Co	4i	5	Co	2b	2.53	.
1	Co	4i	6	Co	2b	3.45	.
1	Co	4i	7	Co	4i	2.53	.
1	Co	4i	8	Co	4i	2.44	.
1	Co	4i	9	Co	4i	2.49	.
1	Co	4i	10	Co	4i	4.30	.
1	Co	4i	11	Co	4i	3.66	.
1	Co	4i	12	Co	4i	3.42	.
1	Co	4i	13	Co	4i	4.31	.
1	Co	4i	14	Co	4i	2.57	.
1	Co	4i	15	Co	2c	2.52	.
1	Co	4i	16	Co	2c	4.42	.
1	Co	4i	17	Ge	4i	5.47	.
1	Co	4i	18	Ge	4i	2.51	.
1	Co	4i	19	Ge	4i	4.38	.
1	Co	4i	20	Ge	4i	2.49	.
2	Co	4i	3	Co	4i	4.28	.
2	Co	4i	4	Co	4i	4.28	.
2	Co	4i	5	Co	2b	2.53	.
2	Co	4i	6	Co	2b	3.45	.
2	Co	4i	7	Co	4i	2.44	.
2	Co	4i	8	Co	4i	2.53	.
2	Co	4i	9	Co	4i	4.30	.
2	Co	4i	10	Co	4i	2.49	.
2	Co	4i	11	Co	4i	3.42	.
2	Co	4i	12	Co	4i	3.66	.
2	Co	4i	13	Co	4i	2.57	.
2	Co	4i	14	Co	4i	4.31	.
2	Co	4i	15	Co	2c	2.52	.
2	Co	4i	16	Co	2c	4.42	.
2	Co	4i	17	Ge	4i	2.51	.
2	Co	4i	18	Ge	4i	5.47	.
2	Co	4i	19	Ge	4i	2.49	.
2	Co	4i	20	Ge	4i	4.38	.
3	Co	4i	4	Co	4i	3.56	.
3	Co	4i	5	Co	2b	3.45	.
3	Co	4i	6	Co	2b	2.53	.
3	Co	4i	7	Co	4i	2.49	.
3	Co	4i	8	Co	4i	4.30	.
3	Co	4i	9	Co	4i	2.53	.
3	Co	4i	10	Co	4i	2.44	.
3	Co	4i	11	Co	4i	4.31	.
3	Co	4i	12	Co	4i	2.57	.
3	Co	4i	13	Co	4i	3.66	.
3	Co	4i	14	Co	4i	3.42	.
3	Co	4i	15	Co	2c	4.42	.
3	Co	4i	16	Co	2c	2.52	.
3	Co	4i	17	Ge	4i	4.38	.
3	Co	4i	18	Ge	4i	2.49	.
3	Co	4i	19	Ge	4i	5.47	.
3	Co	4i	20	Ge	4i	2.51	.
4	Co	4i	5	Co	2b	3.45	.
4	Co	4i	6	Co	2b	2.53	.
4	Co	4i	7	Co	4i	4.30	.
4	Co	4i	8	Co	4i	2.49	.
4	Co	4i	9	Co	4i	2.44	.
4	Co	4i	10	Co	4i	2.53	.
4	Co	4i	11	Co	4i	2.57	.
4	Co	4i	12	Co	4i	4.31	.
4	Co	4i	13	Co	4i	3.42	.
4	Co	4i	14	Co	4i	3.66	.
4	Co	4i	15	Co	2c	4.42	.
4	Co	4i	16	Co	2c	2.52	.
4	Co	4i	17	Ge	4i	2.49	.
4	Co	4i	18	Ge	4i	4.38	.
4	Co	4i	19	Ge	4i	2.51	.
4	Co	4i	20	Ge	4i	5.47	.
5	Co	2b	6	Co	2b	4.28	.
5	Co	2b	7	Co	4i	2.50	.
5	Co	2b	8	Co	4i	2.50	.
5	Co	2b	9	Co	4i	2.43	.
5	Co	2b	10	Co	4i	2.43	.
5	Co	2b	11	Co	4i	4.28	.
5	Co	2b	12	Co	4i	4.28	.
5	Co	2b	13	Co	4i	3.61	.
5	Co	2b	14	Co	4i	3.61	.
5	Co	2b	15	Co	2c	4.40	.
5	Co	2b	16	Co	2c	5.48	.
5	Co	2b	17	Ge	4i	4.38	.
5	Co	2b	18	Ge	4i	4.38	.
5	Co	2b	19	Ge	4i	2.51	.
5	Co	2b	20	Ge	4i	2.51	.
6	Co	2b	7	Co	4i	2.43	.
6	Co	2b	8	Co	4i	2.43	.
6	Co	2b	9	Co	4i	2.50	.
6	Co	2b	10	Co	4i	2.50	.
6	Co	2b	11	Co	4i	3.61	.
6	Co	2b	12	Co	4i	3.61	.
6	Co	2b	13	Co	4i	4.28	.
6	Co	2b	14	Co	4i	4.28	.
6	Co	2b	15	Co	2c	5.48	.
6	Co	2b	16	Co	2c	4.40	.
6	Co	2b	17	Ge	4i	2.51	.
6	Co	2b	18	Ge	4i	2.51	.
6	Co	2b	19	Ge	4i	4.38	.
6	Co	2b	20	Ge	4i	4.38	.
7	Co	4i	8	Co	4i	3.46	.
7	Co	4i	9	Co	4i	4.28	.
7	Co	4i	10	Co	4i	2.45	.
7	Co	4i	11	Co	4i	5.45	.
7	Co	4i	12	Co	4i	2.53	.
7	Co	4i	13	Co	4i	4.32	.
7	Co	4i	14	Co	4i	4.45	.
7	Co	4i	15	Co	2c	3.70	.
7	Co	4i	16	Co	2c	4.32	.
7	Co	4i	17	Ge	4i	3.54	.
7	Co	4i	18	Ge	4i	3.45	.
7	Co	4i	19	Ge	4i	4.27	.
7	Co	4i	20	Ge	4i	2.60	.
8	Co	4i	9	Co	4i	2.45	.
8	Co	4i	10	Co	4i	4.28	.
8	Co	4i	11	Co	4i	2.53	.
8	Co	4i	12	Co	4i	5.45	.
8	Co	4i	13	Co	4i	4.45	.
8	Co	4i	14	Co	4i	4.32	.
8	Co	4i	15	Co	2c	3.70	.
8	Co	4i	16	Co	2c	4.32	.
8	Co	4i	17	Ge	4i	3.45	.
8	Co	4i	18	Ge	4i	3.54	.
8	Co	4i	19	Ge	4i	2.60	.
8	Co	4i	20	Ge	4i	4.27	.
9	Co	4i	10	Co	4i	3.46	.
9	Co	4i	11	Co	4i	4.32	.
9	Co	4i	12	Co	4i	4.45	.
9	Co	4i	13	Co	4i	5.45	.
9	Co	4i	14	Co	4i	2.53	.
9	Co	4i	15	Co	2c	4.32	.
9	Co	4i	16	Co	2c	3.70	.
9	Co	4i	17	Ge	4i	4.27	.
9	Co	4i	18	Ge	4i	2.60	.
9	Co	4i	19	Ge	4i	3.54	.
9	Co	4i	20	Ge	4i	3.45	.
10	Co	4i	11	Co	4i	4.45	.
10	Co	4i	12	Co	4i	4.32	.
10	Co	4i	13	Co	4i	2.53	.
10	Co	4i	14	Co	4i	5.45	.
10	Co	4i	15	Co	2c	4.32	.
10	Co	4i	16	Co	2c	3.70	.
10	Co	4i	17	Ge	4i	2.60	.
10	Co	4i	18	Ge	4i	4.27	.
10	Co	4i	19	Ge	4i	3.45	.
10	Co	4i	20	Ge	4i	3.54	.
11	Co	4i	12	Co	4i	3.47	.
11	Co	4i	13	Co	4i	4.28	.
11	Co	4i	14	Co	4i	2.57	.
11	Co	4i	15	Co	2c	2.49	.
11	Co	4i	16	Co	2c	2.50	.
11	Co	4i	17	Ge	4i	2.51	.
11	Co	4i	18	Ge	4i	2.51	.
11	Co	4i	19	Ge	4i	2.47	.
11	Co	4i	20	Ge	4i	4.40	.
12	Co	4i	13	Co	4i	2.57	.
12	Co	4i	14	Co	4i	4.28	.
12	Co	4i	15	Co	2c	2.49	.
12	Co	4i	16	Co	2c	2.50	.
12	Co	4i	17	Ge	4i	2.51	.
12	Co	4i	18	Ge	4i	2.51	.
12	Co	4i	19	Ge	4i	4.40	.
12	Co	4i	20	Ge	4i	2.47	.
13	Co	4i	14	Co	4i	3.47	.
13	Co	4i	15	Co	2c	2.50	.
13	Co	4i	16	Co	2c	2.49	.
13	Co	4i	17	Ge	4i	2.47	.
13	Co	4i	18	Ge	4i	4.40	.
13	Co	4i	19	Ge	4i	2.51	.
13	Co	4i	20	Ge	4i	2.51	.
14	Co	4i	15	Co	2c	2.50	.
14	Co	4i	16	Co	2c	2.49	.
14	Co	4i	17	Ge	4i	4.40	.
14	Co	4i	18	Ge	4i	2.47	.
14	Co	4i	19	Ge	4i	2.51	.
14	Co	4i	20	Ge	4i	2.51	.
15	Co	2c	16	Co	2c	4.28	.
15	Co	2c	17	Ge	4i	3.43	.
15	Co	2c	18	Ge	4i	3.43	.
15	Co	2c	19	Ge	4i	2.56	.
15	Co	2c	20	Ge	4i	2.56	.
16	Co	2c	17	Ge	4i	2.56	.
16	Co	2c	18	Ge	4i	2.56	.
16	Co	2c	19	Ge	4i	3.43	.
16	Co	2c	20	Ge	4i	3.43	.
17	Ge	4i	18	Ge	4i	3.63	.
17	Ge	4i	19	Ge	4i	4.28	.
17	Ge	4i	20	Ge	4i	4.27	.
18	Ge	4i	19	Ge	4i	4.27	.
18	Ge	4i	20	Ge	4i	4.28	.
19	Ge	4i	20	Ge	4i	3.63	.

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) = (6, 14, 6) for magnetic anisotropy calculations
package: QE (v6.3)

LMTO-GF calculations

k-point grid: (kx, ky, kz) =
energy mesh: 41 points on an elliptical contour
package: Questaal (v7)

Material:

Co4Ge

ID:

MMD-804

Explore database:

Compounds with the same formula: Co4Ge (8 entries found)

Compounds with the same elements: Co-Ge (27 entries found)

Space group:

Crystal system

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Co4Ge

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

6

Structure search

AGA search

Lattice parameters:

a (Å)

7.7720

b (Å)

3.6010

c (Å)

8.0250

α (deg.)

90.000

β (deg.)

92.202

γ (deg.)

90.000

Volume (Å3)

224.430

Density (g/cm3)

9.127

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-47.3 meV/atom

Formation energy above hull

33.2 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Co4Ge

8 entries found

Compounds with the same elements: Co-Ge

27 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.36 μB/cell

Averaged magnetic moment

0.97 μB/atom

Magnetic polarization, Js = μ0Ms

1.01 T (= 803.7 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.45 MJ/m3 (= 0.63 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.21 MJ/m3 (= -0.29 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.66 MJ/m3 (= -0.92 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.75

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

Site-resolved magnetic moments:

Co₄Ge

Compounds with the same formula: Co₄Ge (8 entries found)

Co₄Ge

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Co₄Ge

19.36 μ_B/cell

0.97 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.01 T (= 803.7 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.45 MJ/m³ (= 0.63 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.21 MJ/m³ (= -0.29 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.66 MJ/m³ (= -0.92 meV/cell)