NovoMag Database

Material:

FeGe

ID:

MMD-1201

Explore database:

Compounds with the same formula: FeGe (3 entries found)

Compounds with the same elements: Fe-Ge (21 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	FeGe
The number of formula units per unit cell	8
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	5
Structure search	MP

Lattice parameters:

a (Å)	11.8762
b (Å)	3.9223
c (Å)	4.8917
α (deg.)	90.000
β (deg.)	104.023
γ (deg.)	90.000
Volume (Å³)	221.075
Density (g/cm³)	7.721

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-99.3 meV/atom
Formation energy above hull	22.6 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: FeGe	3 entries found
Compounds with the same elements: Fe-Ge	21 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	11.50 μ_B/cell
Averaged magnetic moment	0.72 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.61 T (= 485.4 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.98 MJ/m³ (= -1.35 meV/cell)
Magnetic anisotropy constant, K^b-c	0.11 MJ/m³ (= 0.15 meV/cell)
Magnetic anisotropy constant, K^b-a	1.08 MJ/m³ (= 1.49 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	1.84

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	2a	0.000000	0.000000	0.000000	1.51	.	.
2	Fe	2a	0.000000	0.000000	0.500000	0.97	.	.
3	Fe	2c	0.294963	0.500000	0.639955	1.80	.	.
4	Fe	2c	0.205037	0.000000	0.360045	1.80	.	.
5	Fe	4i	0.500000	0.500000	-0.000000	1.51	.	.
6	Fe	4i	0.500000	0.500000	0.500000	0.97	.	.
7	Fe	4i	0.794963	0.000000	0.639955	1.80	.	.
8	Fe	4i	0.705037	0.500000	0.360045	1.80	.	.
9	Ge	4i	0.184117	0.000000	0.843634	-0.05	.	.
10	Ge	4i	0.315883	0.500000	0.156366	-0.05	.	.
11	Ge	4i	0.430213	0.000000	0.700098	-0.05	.	.
12	Ge	4i	0.069787	0.500000	0.299902	-0.05	.	.
13	Ge	4i	0.684117	0.500000	0.843634	-0.05	.	.
14	Ge	4i	0.815883	0.000000	0.156366	-0.05	.	.
15	Ge	4i	0.930213	0.500000	0.700098	-0.05	.	.
16	Ge	4i	0.569787	0.000000	0.299902	-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	Fe	2a	2	Fe	2a	2.45	.
1	Fe	2a	3	Fe	2c	4.54	.
1	Fe	2a	4	Fe	2c	2.64	.
1	Fe	2a	5	Fe	4i	6.25	.
1	Fe	2a	6	Fe	4i	6.17	.
1	Fe	2a	7	Fe	4i	2.64	.
1	Fe	2a	8	Fe	4i	4.54	.
1	Fe	2a	9	Ge	4i	2.49	.
1	Fe	2a	10	Ge	4i	4.14	.
1	Fe	2a	11	Ge	4i	5.42	.
1	Fe	2a	12	Ge	4i	2.47	.
1	Fe	2a	13	Ge	4i	4.14	.
1	Fe	2a	14	Ge	4i	2.49	.
1	Fe	2a	15	Ge	4i	2.47	.
1	Fe	2a	16	Ge	4i	5.42	.
2	Fe	2a	3	Fe	2c	3.93	.
2	Fe	2a	4	Fe	2c	2.68	.
2	Fe	2a	5	Fe	4i	6.17	.
2	Fe	2a	6	Fe	4i	6.25	.
2	Fe	2a	7	Fe	4i	2.68	.
2	Fe	2a	8	Fe	4i	3.93	.
2	Fe	2a	9	Ge	4i	2.41	.
2	Fe	2a	10	Ge	4i	4.73	.
2	Fe	2a	11	Ge	4i	4.96	.
2	Fe	2a	12	Ge	4i	2.43	.
2	Fe	2a	13	Ge	4i	4.73	.
2	Fe	2a	14	Ge	4i	2.41	.
2	Fe	2a	15	Ge	4i	2.43	.
2	Fe	2a	16	Ge	4i	4.96	.
3	Fe	2c	4	Fe	2c	2.48	.
3	Fe	2c	5	Fe	4i	2.64	.
3	Fe	2c	6	Fe	4i	2.68	.
3	Fe	2c	7	Fe	4i	6.25	.
3	Fe	2c	8	Fe	4i	5.27	.
3	Fe	2c	9	Ge	4i	2.68	.
3	Fe	2c	10	Ge	4i	2.44	.
3	Fe	2c	11	Ge	4i	2.51	.
3	Fe	2c	12	Ge	4i	2.79	.
3	Fe	2c	13	Ge	4i	4.49	.
3	Fe	2c	14	Ge	4i	5.94	.
3	Fe	2c	15	Ge	4i	4.41	.
3	Fe	2c	16	Ge	4i	4.45	.
4	Fe	2c	5	Fe	4i	4.54	.
4	Fe	2c	6	Fe	4i	3.93	.
4	Fe	2c	7	Fe	4i	5.27	.
4	Fe	2c	8	Fe	4i	6.25	.
4	Fe	2c	9	Ge	4i	2.44	.
4	Fe	2c	10	Ge	4i	2.68	.
4	Fe	2c	11	Ge	4i	2.79	.
4	Fe	2c	12	Ge	4i	2.51	.
4	Fe	2c	13	Ge	4i	5.94	.
4	Fe	2c	14	Ge	4i	4.49	.
4	Fe	2c	15	Ge	4i	4.45	.
4	Fe	2c	16	Ge	4i	4.41	.
5	Fe	4i	6	Fe	4i	2.45	.
5	Fe	4i	7	Fe	4i	4.54	.
5	Fe	4i	8	Fe	4i	2.64	.
5	Fe	4i	9	Ge	4i	4.14	.
5	Fe	4i	10	Ge	4i	2.49	.
5	Fe	4i	11	Ge	4i	2.47	.
5	Fe	4i	12	Ge	4i	5.42	.
5	Fe	4i	13	Ge	4i	2.49	.
5	Fe	4i	14	Ge	4i	4.14	.
5	Fe	4i	15	Ge	4i	5.42	.
5	Fe	4i	16	Ge	4i	2.47	.
6	Fe	4i	7	Fe	4i	3.93	.
6	Fe	4i	8	Fe	4i	2.68	.
6	Fe	4i	9	Ge	4i	4.73	.
6	Fe	4i	10	Ge	4i	2.41	.
6	Fe	4i	11	Ge	4i	2.43	.
6	Fe	4i	12	Ge	4i	4.96	.
6	Fe	4i	13	Ge	4i	2.41	.
6	Fe	4i	14	Ge	4i	4.73	.
6	Fe	4i	15	Ge	4i	4.96	.
6	Fe	4i	16	Ge	4i	2.43	.
7	Fe	4i	8	Fe	4i	2.48	.
7	Fe	4i	9	Ge	4i	4.49	.
7	Fe	4i	10	Ge	4i	5.94	.
7	Fe	4i	11	Ge	4i	4.41	.
7	Fe	4i	12	Ge	4i	4.45	.
7	Fe	4i	13	Ge	4i	2.68	.
7	Fe	4i	14	Ge	4i	2.44	.
7	Fe	4i	15	Ge	4i	2.51	.
7	Fe	4i	16	Ge	4i	2.79	.
8	Fe	4i	9	Ge	4i	5.94	.
8	Fe	4i	10	Ge	4i	4.49	.
8	Fe	4i	11	Ge	4i	4.45	.
8	Fe	4i	12	Ge	4i	4.41	.
8	Fe	4i	13	Ge	4i	2.44	.
8	Fe	4i	14	Ge	4i	2.68	.
8	Fe	4i	15	Ge	4i	2.79	.
8	Fe	4i	16	Ge	4i	2.51	.
9	Ge	4i	10	Ge	4i	2.73	.
9	Ge	4i	11	Ge	4i	3.17	.
9	Ge	4i	12	Ge	4i	3.32	.
9	Ge	4i	13	Ge	4i	6.25	.
9	Ge	4i	14	Ge	4i	4.83	.
9	Ge	4i	15	Ge	4i	3.52	.
9	Ge	4i	16	Ge	4i	4.58	.
10	Ge	4i	11	Ge	4i	3.32	.
10	Ge	4i	12	Ge	4i	3.17	.
10	Ge	4i	13	Ge	4i	4.83	.
10	Ge	4i	14	Ge	4i	6.25	.
10	Ge	4i	15	Ge	4i	4.58	.
10	Ge	4i	16	Ge	4i	3.52	.
11	Ge	4i	12	Ge	4i	4.68	.
11	Ge	4i	13	Ge	4i	3.52	.
11	Ge	4i	14	Ge	4i	4.58	.
11	Ge	4i	15	Ge	4i	6.25	.
11	Ge	4i	16	Ge	4i	2.86	.
12	Ge	4i	13	Ge	4i	4.58	.
12	Ge	4i	14	Ge	4i	3.52	.
12	Ge	4i	15	Ge	4i	2.86	.
12	Ge	4i	16	Ge	4i	6.25	.
13	Ge	4i	14	Ge	4i	2.73	.
13	Ge	4i	15	Ge	4i	3.17	.
13	Ge	4i	16	Ge	4i	3.32	.
14	Ge	4i	15	Ge	4i	3.32	.
14	Ge	4i	16	Ge	4i	3.17	.
15	Ge	4i	16	Ge	4i	4.68	.

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) = (4, 14, 12) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

FeGe

ID:

MMD-1201

Explore database:

Compounds with the same formula: FeGe (3 entries found)

Compounds with the same elements: Fe-Ge (21 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

FeGe

The number of formula units per unit cell

8

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

11.8762

b (Å)

3.9223

c (Å)

4.8917

α (deg.)

90.000

β (deg.)

104.023

γ (deg.)

90.000

Volume (Å3)

221.075

Density (g/cm3)

7.721

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-99.3 meV/atom

Formation energy above hull

22.6 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: FeGe

3 entries found

Compounds with the same elements: Fe-Ge

21 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.50 μB/cell

Averaged magnetic moment

0.72 μB/atom

Magnetic polarization, Js = μ0Ms

0.61 T (= 485.4 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.98 MJ/m3 (= -1.35 meV/cell)

Magnetic anisotropy constant, Kb-c

0.11 MJ/m3 (= 0.15 meV/cell)

Magnetic anisotropy constant, Kb-a

1.08 MJ/m3 (= 1.49 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.84

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

Site-resolved magnetic moments:

Volume (Å³)

Density (g/cm³)

11.50 μ_B/cell

0.72 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.61 T (= 485.4 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.98 MJ/m³ (= -1.35 meV/cell)

Magnetic anisotropy constant, K^b-c

0.11 MJ/m³ (= 0.15 meV/cell)

Magnetic anisotropy constant, K^b-a

1.08 MJ/m³ (= 1.49 meV/cell)