NovoMag Database

Material:

Mn₃Fe₃Ge₂

ID:

MMD-2587

Explore database:

Compounds with the same formula: Mn₃Fe₃Ge₂ (1 entry found)

Compounds with the same elements: Mn-Fe-Ge (4 entries found)

Space group:

Crystal system	hexagonal
Space group number	187
Hermann-Mauguin	P-6m2
Hall	P -6 2
Point group	-6m2

Structure data:

Normalized formula	Mn₃Fe₃Ge₂
The number of formula units per unit cell	1
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	4
Structure search	MP

Lattice parameters:

a (Å)	5.1771
b (Å)	5.1771
c (Å)	4.1383
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	96.056
Density (g/cm³)	8.257

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-56.4 meV/atom
Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Mn₃Fe₃Ge₂	1 entry found
Compounds with the same elements: Mn-Fe-Ge	4 entries found
Binary compounds in Mn-Fe system	6 entries found
Binary compounds in Mn-Ge system	14 entries found
Binary compounds in Fe-Ge system	21 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	10.60 μ_B/cell
Averaged magnetic moment	1.32 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.29 T (= 1026.5 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-1.43 MJ/m³ (= -0.86 meV/cell)
Magnetic easy axis	ab plane
Magnetic hardness parameter, κ	1.04

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	Mn	3j	0.986665	0.493333	0.000000	1.74	.	.
2	Mn	3j	0.506667	0.493333	0.000000	1.74	.	.
3	Mn	3j	0.506667	0.013335	0.000000	1.74	.	.
4	Fe	3k	0.345882	0.172941	0.500000	1.79	.	.
5	Fe	3k	0.827059	0.172941	0.500000	1.79	.	.
6	Fe	3k	0.827059	0.654118	0.500000	1.79	.	.
7	Ge	1b	0.333333	0.666667	0.500000	-0.09	.	.
8	Ge	1e	0.000000	0.000000	0.000000	-0.09	.	.

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	Mn	3j	2	Mn	3j	2.48	.
1	Mn	3j	3	Mn	3j	2.48	.
1	Mn	3j	4	Fe	3k	3.54	.
1	Mn	3j	5	Fe	3k	2.52	.
1	Mn	3j	6	Fe	3k	2.52	.
1	Mn	3j	7	Ge	1b	2.59	.
1	Mn	3j	8	Ge	1e	2.59	.
2	Mn	3j	3	Mn	3j	2.48	.
2	Mn	3j	4	Fe	3k	2.52	.
2	Mn	3j	5	Fe	3k	3.54	.
2	Mn	3j	6	Fe	3k	2.52	.
2	Mn	3j	7	Ge	1b	2.59	.
2	Mn	3j	8	Ge	1e	2.59	.
3	Mn	3j	4	Fe	3k	2.52	.
3	Mn	3j	5	Fe	3k	2.52	.
3	Mn	3j	6	Fe	3k	3.54	.
3	Mn	3j	7	Ge	1b	2.59	.
3	Mn	3j	8	Ge	1e	2.59	.
4	Fe	3k	5	Fe	3k	2.49	.
4	Fe	3k	6	Fe	3k	2.49	.
4	Fe	3k	7	Ge	1b	2.59	.
4	Fe	3k	8	Ge	1e	2.59	.
5	Fe	3k	6	Fe	3k	2.49	.
5	Fe	3k	7	Ge	1b	2.59	.
5	Fe	3k	8	Ge	1e	2.59	.
6	Fe	3k	7	Ge	1b	2.59	.
6	Fe	3k	8	Ge	1e	2.59	.
7	Ge	1b	8	Ge	1e	3.64	.

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) = (14, 14, 16) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Mn3Fe3Ge2

ID:

MMD-2587

Explore database:

Compounds with the same formula: Mn3Fe3Ge2 (1 entry found)

Compounds with the same elements: Mn-Fe-Ge (4 entries found)

Space group:

Crystal system

hexagonal

Space group number

187

Hermann-Mauguin

P-6m2

Hall

P -6 2

Point group

-6m2

Structure data:

Normalized formula

Mn3Fe3Ge2

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.1771

b (Å)

5.1771

c (Å)

4.1383

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

96.056

Density (g/cm3)

8.257

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-56.4 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn3Fe3Ge2

1 entry found

Compounds with the same elements: Mn-Fe-Ge

4 entries found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Mn-Ge system

14 entries found

Binary compounds in Fe-Ge system

21 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.60 μB/cell

Averaged magnetic moment

1.32 μB/atom

Magnetic polarization, Js = μ0Ms

1.29 T (= 1026.5 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-1.43 MJ/m3 (= -0.86 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.04

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

Mn₃Fe₃Ge₂

Compounds with the same formula: Mn₃Fe₃Ge₂ (1 entry found)

Mn₃Fe₃Ge₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₃Fe₃Ge₂

10.60 μ_B/cell

1.32 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.29 T (= 1026.5 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-1.43 MJ/m³ (= -0.86 meV/cell)