NovoMag Database

Material:

Sc₂MnGe

ID:

MMD-3078

Explore database:

Compounds with the same formula: Sc₂MnGe (2 entries found)

Compounds with the same elements: Sc-Mn-Ge (4 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	Sc₂MnGe
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)	6.4572
b (Å)	6.4572
c (Å)	6.4572
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	269.230
Density (g/cm³)	5.366

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-178.8 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: Sc₂MnGe	2 entries found
Compounds with the same elements: Sc-Mn-Ge	4 entries found
Binary compounds in Sc-Mn system	1 entry found
Binary compounds in Sc-Ge system	No entries found
Binary compounds in Mn-Ge system	14 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	4.00 μ_B/cell
Averaged magnetic moment	0.25 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.17 T (= 135.3 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	Sc	4a	0.000000	0.000000	0.000000	-0.46	.	.
2	Sc	4a	0.750000	0.250000	0.750000	-0.47	.	.
3	Sc	4a	0.000000	0.500000	0.500000	-0.46	.	.
4	Sc	4a	0.750000	0.750000	0.250000	-0.47	.	.
5	Sc	4c	0.500000	0.000000	0.500000	-0.46	.	.
6	Sc	4c	0.250000	0.250000	0.250000	-0.47	.	.
7	Sc	4c	0.500000	0.500000	0.000000	-0.46	.	.
8	Sc	4c	0.250000	0.750000	0.750000	-0.47	.	.
9	Mn	4b	0.000000	0.000000	0.500000	2.36	.	.
10	Mn	4b	0.000000	0.500000	0.000000	2.36	.	.
11	Mn	4b	0.500000	0.000000	0.000000	2.36	.	.
12	Mn	4b	0.500000	0.500000	0.500000	2.36	.	.
13	Ge	4d	0.750000	0.750000	0.750000	-0.03	.	.
14	Ge	4d	0.750000	0.250000	0.250000	-0.03	.	.
15	Ge	4d	0.250000	0.750000	0.250000	-0.03	.	.
16	Ge	4d	0.250000	0.250000	0.750000	-0.03	.	.

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	Sc	4a	2	Sc	4a	2.80	.
1	Sc	4a	3	Sc	4a	4.57	.
1	Sc	4a	4	Sc	4a	2.80	.
1	Sc	4a	5	Sc	4c	4.57	.
1	Sc	4a	6	Sc	4c	2.80	.
1	Sc	4a	7	Sc	4c	4.57	.
1	Sc	4a	8	Sc	4c	2.80	.
1	Sc	4a	9	Mn	4b	3.23	.
1	Sc	4a	10	Mn	4b	3.23	.
1	Sc	4a	11	Mn	4b	3.23	.
1	Sc	4a	12	Mn	4b	5.59	.
1	Sc	4a	13	Ge	4d	2.80	.
1	Sc	4a	14	Ge	4d	2.80	.
1	Sc	4a	15	Ge	4d	2.80	.
1	Sc	4a	16	Ge	4d	2.80	.
2	Sc	4a	3	Sc	4a	2.80	.
2	Sc	4a	4	Sc	4a	4.57	.
2	Sc	4a	5	Sc	4c	2.80	.
2	Sc	4a	6	Sc	4c	4.57	.
2	Sc	4a	7	Sc	4c	2.80	.
2	Sc	4a	8	Sc	4c	4.57	.
2	Sc	4a	9	Mn	4b	2.80	.
2	Sc	4a	10	Mn	4b	2.80	.
2	Sc	4a	11	Mn	4b	2.80	.
2	Sc	4a	12	Mn	4b	2.80	.
2	Sc	4a	13	Ge	4d	3.23	.
2	Sc	4a	14	Ge	4d	3.23	.
2	Sc	4a	15	Ge	4d	5.59	.
2	Sc	4a	16	Ge	4d	3.23	.
3	Sc	4a	4	Sc	4a	2.80	.
3	Sc	4a	5	Sc	4c	4.57	.
3	Sc	4a	6	Sc	4c	2.80	.
3	Sc	4a	7	Sc	4c	4.57	.
3	Sc	4a	8	Sc	4c	2.80	.
3	Sc	4a	9	Mn	4b	3.23	.
3	Sc	4a	10	Mn	4b	3.23	.
3	Sc	4a	11	Mn	4b	5.59	.
3	Sc	4a	12	Mn	4b	3.23	.
3	Sc	4a	13	Ge	4d	2.80	.
3	Sc	4a	14	Ge	4d	2.80	.
3	Sc	4a	15	Ge	4d	2.80	.
3	Sc	4a	16	Ge	4d	2.80	.
4	Sc	4a	5	Sc	4c	2.80	.
4	Sc	4a	6	Sc	4c	4.57	.
4	Sc	4a	7	Sc	4c	2.80	.
4	Sc	4a	8	Sc	4c	4.57	.
4	Sc	4a	9	Mn	4b	2.80	.
4	Sc	4a	10	Mn	4b	2.80	.
4	Sc	4a	11	Mn	4b	2.80	.
4	Sc	4a	12	Mn	4b	2.80	.
4	Sc	4a	13	Ge	4d	3.23	.
4	Sc	4a	14	Ge	4d	3.23	.
4	Sc	4a	15	Ge	4d	3.23	.
4	Sc	4a	16	Ge	4d	5.59	.
5	Sc	4c	6	Sc	4c	2.80	.
5	Sc	4c	7	Sc	4c	4.57	.
5	Sc	4c	8	Sc	4c	2.80	.
5	Sc	4c	9	Mn	4b	3.23	.
5	Sc	4c	10	Mn	4b	5.59	.
5	Sc	4c	11	Mn	4b	3.23	.
5	Sc	4c	12	Mn	4b	3.23	.
5	Sc	4c	13	Ge	4d	2.80	.
5	Sc	4c	14	Ge	4d	2.80	.
5	Sc	4c	15	Ge	4d	2.80	.
5	Sc	4c	16	Ge	4d	2.80	.
6	Sc	4c	7	Sc	4c	2.80	.
6	Sc	4c	8	Sc	4c	4.57	.
6	Sc	4c	9	Mn	4b	2.80	.
6	Sc	4c	10	Mn	4b	2.80	.
6	Sc	4c	11	Mn	4b	2.80	.
6	Sc	4c	12	Mn	4b	2.80	.
6	Sc	4c	13	Ge	4d	5.59	.
6	Sc	4c	14	Ge	4d	3.23	.
6	Sc	4c	15	Ge	4d	3.23	.
6	Sc	4c	16	Ge	4d	3.23	.
7	Sc	4c	8	Sc	4c	2.80	.
7	Sc	4c	9	Mn	4b	5.59	.
7	Sc	4c	10	Mn	4b	3.23	.
7	Sc	4c	11	Mn	4b	3.23	.
7	Sc	4c	12	Mn	4b	3.23	.
7	Sc	4c	13	Ge	4d	2.80	.
7	Sc	4c	14	Ge	4d	2.80	.
7	Sc	4c	15	Ge	4d	2.80	.
7	Sc	4c	16	Ge	4d	2.80	.
8	Sc	4c	9	Mn	4b	2.80	.
8	Sc	4c	10	Mn	4b	2.80	.
8	Sc	4c	11	Mn	4b	2.80	.
8	Sc	4c	12	Mn	4b	2.80	.
8	Sc	4c	13	Ge	4d	3.23	.
8	Sc	4c	14	Ge	4d	5.59	.
8	Sc	4c	15	Ge	4d	3.23	.
8	Sc	4c	16	Ge	4d	3.23	.
9	Mn	4b	10	Mn	4b	4.57	.
9	Mn	4b	11	Mn	4b	4.57	.
9	Mn	4b	12	Mn	4b	4.57	.
9	Mn	4b	13	Ge	4d	2.80	.
9	Mn	4b	14	Ge	4d	2.80	.
9	Mn	4b	15	Ge	4d	2.80	.
9	Mn	4b	16	Ge	4d	2.80	.
10	Mn	4b	11	Mn	4b	4.57	.
10	Mn	4b	12	Mn	4b	4.57	.
10	Mn	4b	13	Ge	4d	2.80	.
10	Mn	4b	14	Ge	4d	2.80	.
10	Mn	4b	15	Ge	4d	2.80	.
10	Mn	4b	16	Ge	4d	2.80	.
11	Mn	4b	12	Mn	4b	4.57	.
11	Mn	4b	13	Ge	4d	2.80	.
11	Mn	4b	14	Ge	4d	2.80	.
11	Mn	4b	15	Ge	4d	2.80	.
11	Mn	4b	16	Ge	4d	2.80	.
12	Mn	4b	13	Ge	4d	2.80	.
12	Mn	4b	14	Ge	4d	2.80	.
12	Mn	4b	15	Ge	4d	2.80	.
12	Mn	4b	16	Ge	4d	2.80	.
13	Ge	4d	14	Ge	4d	4.57	.
13	Ge	4d	15	Ge	4d	4.57	.
13	Ge	4d	16	Ge	4d	4.57	.
14	Ge	4d	15	Ge	4d	4.57	.
14	Ge	4d	16	Ge	4d	4.57	.
15	Ge	4d	16	Ge	4d	4.57	.

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:

Diagram is not available for this entry.

Individual exchange parameters:

Diagram is not available for this entry.

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:

Sc2MnGe

ID:

MMD-3078

Explore database:

Compounds with the same formula: Sc2MnGe (2 entries found)

Compounds with the same elements: Sc-Mn-Ge (4 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

Sc2MnGe

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)

6.4572

b (Å)

6.4572

c (Å)

6.4572

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

269.230

Density (g/cm3)

5.366

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-178.8 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Sc2MnGe

2 entries found

Compounds with the same elements: Sc-Mn-Ge

4 entries found

Binary compounds in Sc-Mn system

1 entry found

Binary compounds in Sc-Ge system

No entries found

Binary compounds in Mn-Ge system

14 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.00 μB/cell

Averaged magnetic moment

0.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.17 T (= 135.3 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:

Sc₂MnGe

Compounds with the same formula: Sc₂MnGe (2 entries found)

Sc₂MnGe

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Sc₂MnGe

4.00 μ_B/cell

0.25 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.17 T (= 135.3 emu/cm³)

Curie temperature, T_C