NovoMag Database

Material:

Fe₇Ge₄

ID:

MMD-1107

Explore database:

Compounds with the same formula: Fe₇Ge₄ (2 entries found)

Compounds with the same elements: Fe-Ge (21 entries found)

Space group:

Crystal system	hexagonal
Space group number	194
Hermann-Mauguin	P6_3/mmc
Hall	-P 6c 2c
Point group	6/mmm

Structure data:

Normalized formula	Fe₇Ge₄
The number of formula units per unit cell	2
The total number of atoms per unit cell	22
The number of inequivalent sites per unit cell	5
Structure search	MP

Lattice parameters:

a (Å)	8.0630
b (Å)	8.0630
c (Å)	4.9675
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	279.681
Density (g/cm³)	8.092

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-72.1 meV/atom
Formation energy above hull	38.9 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe₇Ge₄	2 entries found
Compounds with the same elements: Fe-Ge	21 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	26.54 μ_B/cell
Averaged magnetic moment	1.21 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.11 T (= 883.3 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.31 MJ/m³ (= -0.53 meV/cell)
Magnetic easy axis	ab plane
Magnetic hardness parameter, κ	0.56

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	Fe	6h	0.159438	0.318875	0.250000	1.84	.	.
2	Fe	6h	0.840562	0.681125	0.750000	1.84	.	.
3	Fe	6h	0.681125	0.840562	0.250000	1.84	.	.
4	Fe	6h	0.318875	0.159438	0.750000	1.84	.	.
5	Fe	6h	0.159438	0.840562	0.250000	1.84	.	.
6	Fe	6h	0.840562	0.159438	0.750000	1.84	.	.
7	Fe	2a	0.000000	0.000000	0.000000	2.45	.	.
8	Fe	2a	0.000000	0.000000	0.500000	2.45	.	.
9	Fe	6g	0.500000	0.000000	0.000000	1.89	.	.
10	Fe	6g	-0.000000	0.500000	0.000000	1.89	.	.
11	Fe	6g	0.500000	0.000000	0.500000	1.89	.	.
12	Fe	6g	0.500000	0.500000	0.000000	1.89	.	.
13	Fe	6g	-0.000000	0.500000	0.500000	1.89	.	.
14	Fe	6g	0.500000	0.500000	0.500000	1.89	.	.
15	Ge	6h	0.810150	0.620299	0.250000	-0.07	.	.
16	Ge	6h	0.189850	0.379701	0.750000	-0.07	.	.
17	Ge	6h	0.379701	0.189850	0.250000	-0.07	.	.
18	Ge	6h	0.620299	0.810150	0.750000	-0.07	.	.
19	Ge	6h	0.810150	0.189850	0.250000	-0.07	.	.
20	Ge	6h	0.189850	0.810150	0.750000	-0.07	.	.
21	Ge	2c	0.333333	0.666667	0.250000	-0.06	.	.
22	Ge	2c	0.666667	0.333333	0.750000	-0.06	.	.

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	Fe	6h	2	Fe	6h	5.10	.
1	Fe	6h	3	Fe	6h	3.86	.
1	Fe	6h	4	Fe	6h	3.34	.
1	Fe	6h	5	Fe	6h	3.86	.
1	Fe	6h	6	Fe	6h	3.34	.
1	Fe	6h	7	Fe	2a	2.55	.
1	Fe	6h	8	Fe	2a	2.55	.
1	Fe	6h	9	Fe	6g	4.77	.
1	Fe	6h	10	Fe	6g	2.68	.
1	Fe	6h	11	Fe	6g	4.77	.
1	Fe	6h	12	Fe	6g	2.68	.
1	Fe	6h	13	Fe	6g	2.68	.
1	Fe	6h	14	Fe	6g	2.68	.
1	Fe	6h	15	Ge	6h	4.55	.
1	Fe	6h	16	Ge	6h	2.52	.
1	Fe	6h	17	Ge	6h	2.47	.
1	Fe	6h	18	Ge	6h	4.58	.
1	Fe	6h	19	Ge	6h	2.47	.
1	Fe	6h	20	Ge	6h	4.58	.
1	Fe	6h	21	Ge	2c	2.43	.
1	Fe	6h	22	Ge	2c	4.74	.
2	Fe	6h	3	Fe	6h	3.34	.
2	Fe	6h	4	Fe	6h	3.86	.
2	Fe	6h	5	Fe	6h	3.34	.
2	Fe	6h	6	Fe	6h	3.86	.
2	Fe	6h	7	Fe	2a	2.55	.
2	Fe	6h	8	Fe	2a	2.55	.
2	Fe	6h	9	Fe	6g	4.77	.
2	Fe	6h	10	Fe	6g	2.68	.
2	Fe	6h	11	Fe	6g	4.77	.
2	Fe	6h	12	Fe	6g	2.68	.
2	Fe	6h	13	Fe	6g	2.68	.
2	Fe	6h	14	Fe	6g	2.68	.
2	Fe	6h	15	Ge	6h	2.52	.
2	Fe	6h	16	Ge	6h	4.55	.
2	Fe	6h	17	Ge	6h	4.58	.
2	Fe	6h	18	Ge	6h	2.47	.
2	Fe	6h	19	Ge	6h	4.58	.
2	Fe	6h	20	Ge	6h	2.47	.
2	Fe	6h	21	Ge	2c	4.74	.
2	Fe	6h	22	Ge	2c	2.43	.
3	Fe	6h	4	Fe	6h	5.10	.
3	Fe	6h	5	Fe	6h	3.86	.
3	Fe	6h	6	Fe	6h	3.34	.
3	Fe	6h	7	Fe	2a	2.55	.
3	Fe	6h	8	Fe	2a	2.55	.
3	Fe	6h	9	Fe	6g	2.68	.
3	Fe	6h	10	Fe	6g	4.77	.
3	Fe	6h	11	Fe	6g	2.68	.
3	Fe	6h	12	Fe	6g	2.68	.
3	Fe	6h	13	Fe	6g	4.77	.
3	Fe	6h	14	Fe	6g	2.68	.
3	Fe	6h	15	Ge	6h	2.47	.
3	Fe	6h	16	Ge	6h	4.58	.
3	Fe	6h	17	Ge	6h	4.55	.
3	Fe	6h	18	Ge	6h	2.52	.
3	Fe	6h	19	Ge	6h	2.47	.
3	Fe	6h	20	Ge	6h	4.58	.
3	Fe	6h	21	Ge	2c	2.43	.
3	Fe	6h	22	Ge	2c	4.74	.
4	Fe	6h	5	Fe	6h	3.34	.
4	Fe	6h	6	Fe	6h	3.86	.
4	Fe	6h	7	Fe	2a	2.55	.
4	Fe	6h	8	Fe	2a	2.55	.
4	Fe	6h	9	Fe	6g	2.68	.
4	Fe	6h	10	Fe	6g	4.77	.
4	Fe	6h	11	Fe	6g	2.68	.
4	Fe	6h	12	Fe	6g	2.68	.
4	Fe	6h	13	Fe	6g	4.77	.
4	Fe	6h	14	Fe	6g	2.68	.
4	Fe	6h	15	Ge	6h	4.58	.
4	Fe	6h	16	Ge	6h	2.47	.
4	Fe	6h	17	Ge	6h	2.52	.
4	Fe	6h	18	Ge	6h	4.55	.
4	Fe	6h	19	Ge	6h	4.58	.
4	Fe	6h	20	Ge	6h	2.47	.
4	Fe	6h	21	Ge	2c	4.74	.
4	Fe	6h	22	Ge	2c	2.43	.
5	Fe	6h	6	Fe	6h	5.10	.
5	Fe	6h	7	Fe	2a	2.55	.
5	Fe	6h	8	Fe	2a	2.55	.
5	Fe	6h	9	Fe	6g	2.68	.
5	Fe	6h	10	Fe	6g	2.68	.
5	Fe	6h	11	Fe	6g	2.68	.
5	Fe	6h	12	Fe	6g	4.77	.
5	Fe	6h	13	Fe	6g	2.68	.
5	Fe	6h	14	Fe	6g	4.77	.
5	Fe	6h	15	Ge	6h	2.47	.
5	Fe	6h	16	Ge	6h	4.58	.
5	Fe	6h	17	Ge	6h	2.47	.
5	Fe	6h	18	Ge	6h	4.58	.
5	Fe	6h	19	Ge	6h	4.55	.
5	Fe	6h	20	Ge	6h	2.52	.
5	Fe	6h	21	Ge	2c	2.43	.
5	Fe	6h	22	Ge	2c	4.74	.
6	Fe	6h	7	Fe	2a	2.55	.
6	Fe	6h	8	Fe	2a	2.55	.
6	Fe	6h	9	Fe	6g	2.68	.
6	Fe	6h	10	Fe	6g	2.68	.
6	Fe	6h	11	Fe	6g	2.68	.
6	Fe	6h	12	Fe	6g	4.77	.
6	Fe	6h	13	Fe	6g	2.68	.
6	Fe	6h	14	Fe	6g	4.77	.
6	Fe	6h	15	Ge	6h	4.58	.
6	Fe	6h	16	Ge	6h	2.47	.
6	Fe	6h	17	Ge	6h	4.58	.
6	Fe	6h	18	Ge	6h	2.47	.
6	Fe	6h	19	Ge	6h	2.52	.
6	Fe	6h	20	Ge	6h	4.55	.
6	Fe	6h	21	Ge	2c	4.74	.
6	Fe	6h	22	Ge	2c	2.43	.
7	Fe	2a	8	Fe	2a	2.48	.
7	Fe	2a	9	Fe	6g	4.03	.
7	Fe	2a	10	Fe	6g	4.03	.
7	Fe	2a	11	Fe	6g	4.74	.
7	Fe	2a	12	Fe	6g	4.03	.
7	Fe	2a	13	Fe	6g	4.74	.
7	Fe	2a	14	Fe	6g	4.74	.
7	Fe	2a	15	Ge	6h	2.93	.
7	Fe	2a	16	Ge	6h	2.93	.
7	Fe	2a	17	Ge	6h	2.93	.
7	Fe	2a	18	Ge	6h	2.93	.
7	Fe	2a	19	Ge	6h	2.93	.
7	Fe	2a	20	Ge	6h	2.93	.
7	Fe	2a	21	Ge	2c	4.82	.
7	Fe	2a	22	Ge	2c	4.82	.
8	Fe	2a	9	Fe	6g	4.74	.
8	Fe	2a	10	Fe	6g	4.74	.
8	Fe	2a	11	Fe	6g	4.03	.
8	Fe	2a	12	Fe	6g	4.74	.
8	Fe	2a	13	Fe	6g	4.03	.
8	Fe	2a	14	Fe	6g	4.03	.
8	Fe	2a	15	Ge	6h	2.93	.
8	Fe	2a	16	Ge	6h	2.93	.
8	Fe	2a	17	Ge	6h	2.93	.
8	Fe	2a	18	Ge	6h	2.93	.
8	Fe	2a	19	Ge	6h	2.93	.
8	Fe	2a	20	Ge	6h	2.93	.
8	Fe	2a	21	Ge	2c	4.82	.
8	Fe	2a	22	Ge	2c	4.82	.
9	Fe	6g	10	Fe	6g	4.03	.
9	Fe	6g	11	Fe	6g	2.48	.
9	Fe	6g	12	Fe	6g	4.03	.
9	Fe	6g	13	Fe	6g	4.74	.
9	Fe	6g	14	Fe	6g	4.74	.
9	Fe	6g	15	Ge	6h	4.51	.
9	Fe	6g	16	Ge	6h	4.51	.
9	Fe	6g	17	Ge	6h	2.51	.
9	Fe	6g	18	Ge	6h	2.51	.
9	Fe	6g	19	Ge	6h	2.51	.
9	Fe	6g	20	Ge	6h	2.51	.
9	Fe	6g	21	Ge	2c	2.64	.
9	Fe	6g	22	Ge	2c	2.64	.
10	Fe	6g	11	Fe	6g	4.74	.
10	Fe	6g	12	Fe	6g	4.03	.
10	Fe	6g	13	Fe	6g	2.48	.
10	Fe	6g	14	Fe	6g	4.74	.
10	Fe	6g	15	Ge	6h	2.51	.
10	Fe	6g	16	Ge	6h	2.51	.
10	Fe	6g	17	Ge	6h	4.51	.
10	Fe	6g	18	Ge	6h	4.51	.
10	Fe	6g	19	Ge	6h	2.51	.
10	Fe	6g	20	Ge	6h	2.51	.
10	Fe	6g	21	Ge	2c	2.64	.
10	Fe	6g	22	Ge	2c	2.64	.
11	Fe	6g	12	Fe	6g	4.74	.
11	Fe	6g	13	Fe	6g	4.03	.
11	Fe	6g	14	Fe	6g	4.03	.
11	Fe	6g	15	Ge	6h	4.51	.
11	Fe	6g	16	Ge	6h	4.51	.
11	Fe	6g	17	Ge	6h	2.51	.
11	Fe	6g	18	Ge	6h	2.51	.
11	Fe	6g	19	Ge	6h	2.51	.
11	Fe	6g	20	Ge	6h	2.51	.
11	Fe	6g	21	Ge	2c	2.64	.
11	Fe	6g	22	Ge	2c	2.64	.
12	Fe	6g	13	Fe	6g	4.74	.
12	Fe	6g	14	Fe	6g	2.48	.
12	Fe	6g	15	Ge	6h	2.51	.
12	Fe	6g	16	Ge	6h	2.51	.
12	Fe	6g	17	Ge	6h	2.51	.
12	Fe	6g	18	Ge	6h	2.51	.
12	Fe	6g	19	Ge	6h	4.51	.
12	Fe	6g	20	Ge	6h	4.51	.
12	Fe	6g	21	Ge	2c	2.64	.
12	Fe	6g	22	Ge	2c	2.64	.
13	Fe	6g	14	Fe	6g	4.03	.
13	Fe	6g	15	Ge	6h	2.51	.
13	Fe	6g	16	Ge	6h	2.51	.
13	Fe	6g	17	Ge	6h	4.51	.
13	Fe	6g	18	Ge	6h	4.51	.
13	Fe	6g	19	Ge	6h	2.51	.
13	Fe	6g	20	Ge	6h	2.51	.
13	Fe	6g	21	Ge	2c	2.64	.
13	Fe	6g	22	Ge	2c	2.64	.
14	Fe	6g	15	Ge	6h	2.51	.
14	Fe	6g	16	Ge	6h	2.51	.
14	Fe	6g	17	Ge	6h	2.51	.
14	Fe	6g	18	Ge	6h	2.51	.
14	Fe	6g	19	Ge	6h	4.51	.
14	Fe	6g	20	Ge	6h	4.51	.
14	Fe	6g	21	Ge	2c	2.64	.
14	Fe	6g	22	Ge	2c	2.64	.
15	Ge	6h	16	Ge	6h	5.02	.
15	Ge	6h	17	Ge	6h	3.47	.
15	Ge	6h	18	Ge	6h	3.63	.
15	Ge	6h	19	Ge	6h	3.47	.
15	Ge	6h	20	Ge	6h	3.63	.
15	Ge	6h	21	Ge	2c	4.04	.
15	Ge	6h	22	Ge	2c	3.19	.
16	Ge	6h	17	Ge	6h	3.63	.
16	Ge	6h	18	Ge	6h	3.47	.
16	Ge	6h	19	Ge	6h	3.63	.
16	Ge	6h	20	Ge	6h	3.47	.
16	Ge	6h	21	Ge	2c	3.19	.
16	Ge	6h	22	Ge	2c	4.04	.
17	Ge	6h	18	Ge	6h	5.02	.
17	Ge	6h	19	Ge	6h	3.47	.
17	Ge	6h	20	Ge	6h	3.63	.
17	Ge	6h	21	Ge	2c	4.04	.
17	Ge	6h	22	Ge	2c	3.19	.
18	Ge	6h	19	Ge	6h	3.63	.
18	Ge	6h	20	Ge	6h	3.47	.
18	Ge	6h	21	Ge	2c	3.19	.
18	Ge	6h	22	Ge	2c	4.04	.
19	Ge	6h	20	Ge	6h	5.02	.
19	Ge	6h	21	Ge	2c	4.04	.
19	Ge	6h	22	Ge	2c	3.19	.
20	Ge	6h	21	Ge	2c	3.19	.
20	Ge	6h	22	Ge	2c	4.04	.
21	Ge	2c	22	Ge	2c	5.28	.

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) = (8, 8, 12) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Fe7Ge4

ID:

MMD-1107

Explore database:

Compounds with the same formula: Fe7Ge4 (2 entries found)

Compounds with the same elements: Fe-Ge (21 entries found)

Space group:

Crystal system

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Fe7Ge4

The number of formula units per unit cell

2

The total number of atoms per unit cell

22

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

8.0630

b (Å)

8.0630

c (Å)

4.9675

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

279.681

Density (g/cm3)

8.092

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-72.1 meV/atom

Formation energy above hull

38.9 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe7Ge4

2 entries found

Compounds with the same elements: Fe-Ge

21 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

26.54 μB/cell

Averaged magnetic moment

1.21 μB/atom

Magnetic polarization, Js = μ0Ms

1.11 T (= 883.3 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.31 MJ/m3 (= -0.53 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.56

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:

Fe₇Ge₄

Compounds with the same formula: Fe₇Ge₄ (2 entries found)

Fe₇Ge₄

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₇Ge₄

26.54 μ_B/cell

1.21 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.11 T (= 883.3 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.31 MJ/m³ (= -0.53 meV/cell)