Material:

Sc2MnSi

ID:

MMD-3076

Explore database:

Compounds with the same formula: Sc2MnSi (2 entries found)
Compounds with the same elements: Sc-Mn-Si (6 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

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

Sc2MnSi

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)

6.3700

b (Å)

6.3700

c (Å)

6.3700

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

258.475

Density (g/cm3)

4.444

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-196.7 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Sc2MnSi

2 entries found

Compounds with the same elements: Sc-Mn-Si

6 entries found

Binary compounds in Sc-Mn system

1 entry found

Binary compounds in Sc-Si system

No entries found

Binary compounds in Mn-Si system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.00 μB/cell

Averaged magnetic moment

0.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.18 T (= 143.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

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 (μB) Esoc100 (meV) Esoc001 (meV)
1 Sc 4a 0.000000 0.000000 0.000000 -0.38 . .
2 Sc 4a 0.750000 0.250000 0.750000 -0.35 . .
3 Sc 4a 0.000000 0.500000 0.500000 -0.38 . .
4 Sc 4a 0.750000 0.750000 0.250000 -0.35 . .
5 Sc 4c 0.500000 0.000000 0.500000 -0.38 . .
6 Sc 4c 0.250000 0.250000 0.250000 -0.35 . .
7 Sc 4c 0.500000 0.500000 0.000000 -0.38 . .
8 Sc 4c 0.250000 0.750000 0.750000 -0.35 . .
9 Mn 4b 0.000000 0.000000 0.500000 2.10 . .
10 Mn 4b 0.000000 0.500000 0.000000 2.10 . .
11 Mn 4b 0.500000 0.000000 0.000000 2.10 . .
12 Mn 4b 0.500000 0.500000 0.500000 2.10 . .
13 Si 4d 0.750000 0.750000 0.750000 -0.04 . .
14 Si 4d 0.750000 0.250000 0.250000 -0.04 . .
15 Si 4d 0.250000 0.750000 0.250000 -0.04 . .
16 Si 4d 0.250000 0.250000 0.750000 -0.04 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Sc 4a 2 Sc 4a 2.76 .
1 Sc 4a 3 Sc 4a 4.50 .
1 Sc 4a 4 Sc 4a 2.76 .
1 Sc 4a 5 Sc 4c 4.50 .
1 Sc 4a 6 Sc 4c 2.76 .
1 Sc 4a 7 Sc 4c 4.50 .
1 Sc 4a 8 Sc 4c 2.76 .
1 Sc 4a 9 Mn 4b 3.19 .
1 Sc 4a 10 Mn 4b 3.19 .
1 Sc 4a 11 Mn 4b 3.19 .
1 Sc 4a 12 Mn 4b 5.52 .
1 Sc 4a 13 Si 4d 2.76 .
1 Sc 4a 14 Si 4d 2.76 .
1 Sc 4a 15 Si 4d 2.76 .
1 Sc 4a 16 Si 4d 2.76 .
2 Sc 4a 3 Sc 4a 2.76 .
2 Sc 4a 4 Sc 4a 4.50 .
2 Sc 4a 5 Sc 4c 2.76 .
2 Sc 4a 6 Sc 4c 4.50 .
2 Sc 4a 7 Sc 4c 2.76 .
2 Sc 4a 8 Sc 4c 4.50 .
2 Sc 4a 9 Mn 4b 2.76 .
2 Sc 4a 10 Mn 4b 2.76 .
2 Sc 4a 11 Mn 4b 2.76 .
2 Sc 4a 12 Mn 4b 2.76 .
2 Sc 4a 13 Si 4d 3.18 .
2 Sc 4a 14 Si 4d 3.18 .
2 Sc 4a 15 Si 4d 5.52 .
2 Sc 4a 16 Si 4d 3.18 .
3 Sc 4a 4 Sc 4a 2.76 .
3 Sc 4a 5 Sc 4c 4.50 .
3 Sc 4a 6 Sc 4c 2.76 .
3 Sc 4a 7 Sc 4c 4.50 .
3 Sc 4a 8 Sc 4c 2.76 .
3 Sc 4a 9 Mn 4b 3.19 .
3 Sc 4a 10 Mn 4b 3.19 .
3 Sc 4a 11 Mn 4b 5.52 .
3 Sc 4a 12 Mn 4b 3.19 .
3 Sc 4a 13 Si 4d 2.76 .
3 Sc 4a 14 Si 4d 2.76 .
3 Sc 4a 15 Si 4d 2.76 .
3 Sc 4a 16 Si 4d 2.76 .
4 Sc 4a 5 Sc 4c 2.76 .
4 Sc 4a 6 Sc 4c 4.50 .
4 Sc 4a 7 Sc 4c 2.76 .
4 Sc 4a 8 Sc 4c 4.50 .
4 Sc 4a 9 Mn 4b 2.76 .
4 Sc 4a 10 Mn 4b 2.76 .
4 Sc 4a 11 Mn 4b 2.76 .
4 Sc 4a 12 Mn 4b 2.76 .
4 Sc 4a 13 Si 4d 3.19 .
4 Sc 4a 14 Si 4d 3.18 .
4 Sc 4a 15 Si 4d 3.19 .
4 Sc 4a 16 Si 4d 5.52 .
5 Sc 4c 6 Sc 4c 2.76 .
5 Sc 4c 7 Sc 4c 4.50 .
5 Sc 4c 8 Sc 4c 2.76 .
5 Sc 4c 9 Mn 4b 3.19 .
5 Sc 4c 10 Mn 4b 5.52 .
5 Sc 4c 11 Mn 4b 3.19 .
5 Sc 4c 12 Mn 4b 3.19 .
5 Sc 4c 13 Si 4d 2.76 .
5 Sc 4c 14 Si 4d 2.76 .
5 Sc 4c 15 Si 4d 2.76 .
5 Sc 4c 16 Si 4d 2.76 .
6 Sc 4c 7 Sc 4c 2.76 .
6 Sc 4c 8 Sc 4c 4.50 .
6 Sc 4c 9 Mn 4b 2.76 .
6 Sc 4c 10 Mn 4b 2.76 .
6 Sc 4c 11 Mn 4b 2.76 .
6 Sc 4c 12 Mn 4b 2.76 .
6 Sc 4c 13 Si 4d 5.52 .
6 Sc 4c 14 Si 4d 3.18 .
6 Sc 4c 15 Si 4d 3.18 .
6 Sc 4c 16 Si 4d 3.18 .
7 Sc 4c 8 Sc 4c 2.76 .
7 Sc 4c 9 Mn 4b 5.52 .
7 Sc 4c 10 Mn 4b 3.19 .
7 Sc 4c 11 Mn 4b 3.19 .
7 Sc 4c 12 Mn 4b 3.19 .
7 Sc 4c 13 Si 4d 2.76 .
7 Sc 4c 14 Si 4d 2.76 .
7 Sc 4c 15 Si 4d 2.76 .
7 Sc 4c 16 Si 4d 2.76 .
8 Sc 4c 9 Mn 4b 2.76 .
8 Sc 4c 10 Mn 4b 2.76 .
8 Sc 4c 11 Mn 4b 2.76 .
8 Sc 4c 12 Mn 4b 2.76 .
8 Sc 4c 13 Si 4d 3.19 .
8 Sc 4c 14 Si 4d 5.52 .
8 Sc 4c 15 Si 4d 3.18 .
8 Sc 4c 16 Si 4d 3.18 .
9 Mn 4b 10 Mn 4b 4.50 .
9 Mn 4b 11 Mn 4b 4.50 .
9 Mn 4b 12 Mn 4b 4.50 .
9 Mn 4b 13 Si 4d 2.76 .
9 Mn 4b 14 Si 4d 2.76 .
9 Mn 4b 15 Si 4d 2.76 .
9 Mn 4b 16 Si 4d 2.76 .
10 Mn 4b 11 Mn 4b 4.50 .
10 Mn 4b 12 Mn 4b 4.50 .
10 Mn 4b 13 Si 4d 2.76 .
10 Mn 4b 14 Si 4d 2.76 .
10 Mn 4b 15 Si 4d 2.76 .
10 Mn 4b 16 Si 4d 2.76 .
11 Mn 4b 12 Mn 4b 4.50 .
11 Mn 4b 13 Si 4d 2.76 .
11 Mn 4b 14 Si 4d 2.76 .
11 Mn 4b 15 Si 4d 2.76 .
11 Mn 4b 16 Si 4d 2.76 .
12 Mn 4b 13 Si 4d 2.76 .
12 Mn 4b 14 Si 4d 2.76 .
12 Mn 4b 15 Si 4d 2.76 .
12 Mn 4b 16 Si 4d 2.76 .
13 Si 4d 14 Si 4d 4.50 .
13 Si 4d 15 Si 4d 4.50 .
13 Si 4d 16 Si 4d 4.50 .
14 Si 4d 15 Si 4d 4.50 .
14 Si 4d 16 Si 4d 4.50 .
15 Si 4d 16 Si 4d 4.50 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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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)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-999201
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