NovoMag Database

Material:

Mn₂CuGe

ID:

MMD-2807

Explore database:

Compounds with the same formula: Mn₂CuGe (1 entry found)

Compounds with the same elements: Mn-Cu-Ge (3 entries found)

Space group:

Crystal system	cubic
Space group number	216
Hermann-Mauguin	F-43m
Hall	F -4 2 3
Point group	-43m

Structure data:

Normalized formula	Mn₂CuGe
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	4
Structure search	MP

Lattice parameters:

a (Å)	5.9547
b (Å)	5.9547
c (Å)	5.9547
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	211.148
Density (g/cm³)	7.740

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	155.2 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: Mn₂CuGe	1 entry found
Compounds with the same elements: Mn-Cu-Ge	3 entries found
Binary compounds in Mn-Cu system	2 entries found
Binary compounds in Mn-Ge system	14 entries found
Binary compounds in Cu-Ge system	No entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	15.82 μ_B/cell
Averaged magnetic moment	0.99 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.87 T (= 692.3 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic easy axis
Magnetic hardness parameter, κ

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	4a	0.000000	0.000000	0.000000	0.76	.	.
2	Mn	4a	0.250000	0.750000	0.750000	2.93	.	.
3	Mn	4a	0.000000	0.500000	0.500000	0.76	.	.
4	Mn	4a	0.250000	0.250000	0.250000	2.93	.	.
5	Mn	4c	0.500000	0.000000	0.500000	0.76	.	.
6	Mn	4c	0.750000	0.750000	0.250000	2.93	.	.
7	Mn	4c	0.500000	0.500000	0.000000	0.76	.	.
8	Mn	4c	0.750000	0.250000	0.750000	2.93	.	.
9	Cu	4b	0.000000	0.000000	0.500000	0.11	.	.
10	Cu	4b	0.000000	0.500000	0.000000	0.11	.	.
11	Cu	4b	0.500000	0.000000	0.000000	0.11	.	.
12	Cu	4b	0.500000	0.500000	0.500000	0.11	.	.
13	Ge	4d	0.250000	0.250000	0.750000	0.01	.	.
14	Ge	4d	0.250000	0.750000	0.250000	0.01	.	.
15	Ge	4d	0.750000	0.250000	0.250000	0.01	.	.
16	Ge	4d	0.750000	0.750000	0.750000	0.01	.	.

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	4a	2	Mn	4a	2.58	.
1	Mn	4a	3	Mn	4a	4.21	.
1	Mn	4a	4	Mn	4a	2.58	.
1	Mn	4a	5	Mn	4c	4.21	.
1	Mn	4a	6	Mn	4c	2.58	.
1	Mn	4a	7	Mn	4c	4.21	.
1	Mn	4a	8	Mn	4c	2.58	.
1	Mn	4a	9	Cu	4b	2.98	.
1	Mn	4a	10	Cu	4b	2.98	.
1	Mn	4a	11	Cu	4b	2.98	.
1	Mn	4a	12	Cu	4b	5.16	.
1	Mn	4a	13	Ge	4d	2.58	.
1	Mn	4a	14	Ge	4d	2.58	.
1	Mn	4a	15	Ge	4d	2.58	.
1	Mn	4a	16	Ge	4d	2.58	.
2	Mn	4a	3	Mn	4a	2.58	.
2	Mn	4a	4	Mn	4a	4.21	.
2	Mn	4a	5	Mn	4c	2.58	.
2	Mn	4a	6	Mn	4c	4.21	.
2	Mn	4a	7	Mn	4c	2.58	.
2	Mn	4a	8	Mn	4c	4.21	.
2	Mn	4a	9	Cu	4b	2.58	.
2	Mn	4a	10	Cu	4b	2.58	.
2	Mn	4a	11	Cu	4b	2.58	.
2	Mn	4a	12	Cu	4b	2.58	.
2	Mn	4a	13	Ge	4d	2.98	.
2	Mn	4a	14	Ge	4d	2.98	.
2	Mn	4a	15	Ge	4d	5.16	.
2	Mn	4a	16	Ge	4d	2.98	.
3	Mn	4a	4	Mn	4a	2.58	.
3	Mn	4a	5	Mn	4c	4.21	.
3	Mn	4a	6	Mn	4c	2.58	.
3	Mn	4a	7	Mn	4c	4.21	.
3	Mn	4a	8	Mn	4c	2.58	.
3	Mn	4a	9	Cu	4b	2.98	.
3	Mn	4a	10	Cu	4b	2.98	.
3	Mn	4a	11	Cu	4b	5.16	.
3	Mn	4a	12	Cu	4b	2.98	.
3	Mn	4a	13	Ge	4d	2.58	.
3	Mn	4a	14	Ge	4d	2.58	.
3	Mn	4a	15	Ge	4d	2.58	.
3	Mn	4a	16	Ge	4d	2.58	.
4	Mn	4a	5	Mn	4c	2.58	.
4	Mn	4a	6	Mn	4c	4.21	.
4	Mn	4a	7	Mn	4c	2.58	.
4	Mn	4a	8	Mn	4c	4.21	.
4	Mn	4a	9	Cu	4b	2.58	.
4	Mn	4a	10	Cu	4b	2.58	.
4	Mn	4a	11	Cu	4b	2.58	.
4	Mn	4a	12	Cu	4b	2.58	.
4	Mn	4a	13	Ge	4d	2.98	.
4	Mn	4a	14	Ge	4d	2.98	.
4	Mn	4a	15	Ge	4d	2.98	.
4	Mn	4a	16	Ge	4d	5.16	.
5	Mn	4c	6	Mn	4c	2.58	.
5	Mn	4c	7	Mn	4c	4.21	.
5	Mn	4c	8	Mn	4c	2.58	.
5	Mn	4c	9	Cu	4b	2.98	.
5	Mn	4c	10	Cu	4b	5.16	.
5	Mn	4c	11	Cu	4b	2.98	.
5	Mn	4c	12	Cu	4b	2.98	.
5	Mn	4c	13	Ge	4d	2.58	.
5	Mn	4c	14	Ge	4d	2.58	.
5	Mn	4c	15	Ge	4d	2.58	.
5	Mn	4c	16	Ge	4d	2.58	.
6	Mn	4c	7	Mn	4c	2.58	.
6	Mn	4c	8	Mn	4c	4.21	.
6	Mn	4c	9	Cu	4b	2.58	.
6	Mn	4c	10	Cu	4b	2.58	.
6	Mn	4c	11	Cu	4b	2.58	.
6	Mn	4c	12	Cu	4b	2.58	.
6	Mn	4c	13	Ge	4d	5.16	.
6	Mn	4c	14	Ge	4d	2.98	.
6	Mn	4c	15	Ge	4d	2.98	.
6	Mn	4c	16	Ge	4d	2.98	.
7	Mn	4c	8	Mn	4c	2.58	.
7	Mn	4c	9	Cu	4b	5.16	.
7	Mn	4c	10	Cu	4b	2.98	.
7	Mn	4c	11	Cu	4b	2.98	.
7	Mn	4c	12	Cu	4b	2.98	.
7	Mn	4c	13	Ge	4d	2.58	.
7	Mn	4c	14	Ge	4d	2.58	.
7	Mn	4c	15	Ge	4d	2.58	.
7	Mn	4c	16	Ge	4d	2.58	.
8	Mn	4c	9	Cu	4b	2.58	.
8	Mn	4c	10	Cu	4b	2.58	.
8	Mn	4c	11	Cu	4b	2.58	.
8	Mn	4c	12	Cu	4b	2.58	.
8	Mn	4c	13	Ge	4d	2.98	.
8	Mn	4c	14	Ge	4d	5.16	.
8	Mn	4c	15	Ge	4d	2.98	.
8	Mn	4c	16	Ge	4d	2.98	.
9	Cu	4b	10	Cu	4b	4.21	.
9	Cu	4b	11	Cu	4b	4.21	.
9	Cu	4b	12	Cu	4b	4.21	.
9	Cu	4b	13	Ge	4d	2.58	.
9	Cu	4b	14	Ge	4d	2.58	.
9	Cu	4b	15	Ge	4d	2.58	.
9	Cu	4b	16	Ge	4d	2.58	.
10	Cu	4b	11	Cu	4b	4.21	.
10	Cu	4b	12	Cu	4b	4.21	.
10	Cu	4b	13	Ge	4d	2.58	.
10	Cu	4b	14	Ge	4d	2.58	.
10	Cu	4b	15	Ge	4d	2.58	.
10	Cu	4b	16	Ge	4d	2.58	.
11	Cu	4b	12	Cu	4b	4.21	.
11	Cu	4b	13	Ge	4d	2.58	.
11	Cu	4b	14	Ge	4d	2.58	.
11	Cu	4b	15	Ge	4d	2.58	.
11	Cu	4b	16	Ge	4d	2.58	.
12	Cu	4b	13	Ge	4d	2.58	.
12	Cu	4b	14	Ge	4d	2.58	.
12	Cu	4b	15	Ge	4d	2.58	.
12	Cu	4b	16	Ge	4d	2.58	.
13	Ge	4d	14	Ge	4d	4.21	.
13	Ge	4d	15	Ge	4d	4.21	.
13	Ge	4d	16	Ge	4d	4.21	.
14	Ge	4d	15	Ge	4d	4.21	.
14	Ge	4d	16	Ge	4d	4.21	.
15	Ge	4d	16	Ge	4d	4.21	.

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) = (None, None, None) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Mn2CuGe

ID:

MMD-2807

Explore database:

Compounds with the same formula: Mn2CuGe (1 entry found)

Compounds with the same elements: Mn-Cu-Ge (3 entries found)

Space group:

Crystal system

cubic

Space group number

216

Hermann-Mauguin

F-43m

Hall

F -4 2 3

Point group

-43m

Structure data:

Normalized formula

Mn2CuGe

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

4

Structure search

MP

Lattice parameters:

a (Å)

5.9547

b (Å)

5.9547

c (Å)

5.9547

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

211.148

Density (g/cm3)

7.740

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

155.2 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn2CuGe

1 entry found

Compounds with the same elements: Mn-Cu-Ge

3 entries found

Binary compounds in Mn-Cu system

2 entries found

Binary compounds in Mn-Ge system

14 entries found

Binary compounds in Cu-Ge system

No entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

15.82 μB/cell

Averaged magnetic moment

0.99 μB/atom

Magnetic polarization, Js = μ0Ms

0.87 T (= 692.3 emu/cm3)

Curie temperature, TC

Magnetic easy axis

Magnetic hardness parameter, κ

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:

Mn₂CuGe

Compounds with the same formula: Mn₂CuGe (1 entry found)

Mn₂CuGe

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₂CuGe

15.82 μ_B/cell

0.99 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.87 T (= 692.3 emu/cm³)

Curie temperature, T_C