Material:

Sc2Mn3Si

ID:

MMD-2851

Explore database:

Compounds with the same formula: Sc2Mn3Si (1 entry 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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Sc2Mn3Si

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.9197

b (Å)

4.9197

c (Å)

8.0978

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

169.741

Density (g/cm3)

5.533

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-386.7 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: Sc2Mn3Si

1 entry 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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Sc 4f 0.333333 0.666667 0.566222 0.00 . .
2 Sc 4f 0.666667 0.333333 0.433778 0.00 . .
3 Sc 4f 0.666667 0.333333 0.066222 0.00 . .
4 Sc 4f 0.333333 0.666667 0.933778 0.00 . .
5 Mn 6h 0.174602 0.349204 0.250000 0.00 . .
6 Mn 6h 0.825398 0.650796 0.750000 0.00 . .
7 Mn 6h 0.650796 0.825398 0.250000 0.00 . .
8 Mn 6h 0.349204 0.174602 0.750000 0.00 . .
9 Mn 6h 0.174602 0.825398 0.250000 0.00 . .
10 Mn 6h 0.825398 0.174602 0.750000 0.00 . .
11 Si 2a 0.000000 0.000000 0.000000 0.00 . .
12 Si 2a 0.000000 0.000000 0.500000 0.00 . .
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 4f 2 Sc 4f 3.04 .
1 Sc 4f 3 Sc 4f 4.95 .
1 Sc 4f 4 Sc 4f 2.98 .
1 Sc 4f 5 Mn 6h 2.90 .
1 Sc 4f 6 Mn 6h 2.88 .
1 Sc 4f 7 Mn 6h 2.90 .
1 Sc 4f 8 Mn 6h 2.88 .
1 Sc 4f 9 Mn 6h 2.90 .
1 Sc 4f 10 Mn 6h 2.88 .
1 Sc 4f 11 Si 2a 4.52 .
1 Sc 4f 12 Si 2a 2.89 .
2 Sc 4f 3 Sc 4f 2.98 .
2 Sc 4f 4 Sc 4f 4.95 .
2 Sc 4f 5 Mn 6h 2.88 .
2 Sc 4f 6 Mn 6h 2.90 .
2 Sc 4f 7 Mn 6h 2.88 .
2 Sc 4f 8 Mn 6h 2.90 .
2 Sc 4f 9 Mn 6h 2.88 .
2 Sc 4f 10 Mn 6h 2.90 .
2 Sc 4f 11 Si 2a 4.52 .
2 Sc 4f 12 Si 2a 2.89 .
3 Sc 4f 4 Sc 4f 3.04 .
3 Sc 4f 5 Mn 6h 2.88 .
3 Sc 4f 6 Mn 6h 2.90 .
3 Sc 4f 7 Mn 6h 2.88 .
3 Sc 4f 8 Mn 6h 2.90 .
3 Sc 4f 9 Mn 6h 2.88 .
3 Sc 4f 10 Mn 6h 2.90 .
3 Sc 4f 11 Si 2a 2.89 .
3 Sc 4f 12 Si 2a 4.52 .
4 Sc 4f 5 Mn 6h 2.90 .
4 Sc 4f 6 Mn 6h 2.88 .
4 Sc 4f 7 Mn 6h 2.90 .
4 Sc 4f 8 Mn 6h 2.88 .
4 Sc 4f 9 Mn 6h 2.90 .
4 Sc 4f 10 Mn 6h 2.88 .
4 Sc 4f 11 Si 2a 2.89 .
4 Sc 4f 12 Si 2a 4.52 .
5 Mn 6h 6 Mn 6h 4.91 .
5 Mn 6h 7 Mn 6h 2.34 .
5 Mn 6h 8 Mn 6h 4.31 .
5 Mn 6h 9 Mn 6h 2.34 .
5 Mn 6h 10 Mn 6h 4.31 .
5 Mn 6h 11 Si 2a 2.51 .
5 Mn 6h 12 Si 2a 2.51 .
6 Mn 6h 7 Mn 6h 4.31 .
6 Mn 6h 8 Mn 6h 2.34 .
6 Mn 6h 9 Mn 6h 4.31 .
6 Mn 6h 10 Mn 6h 2.34 .
6 Mn 6h 11 Si 2a 2.51 .
6 Mn 6h 12 Si 2a 2.51 .
7 Mn 6h 8 Mn 6h 4.91 .
7 Mn 6h 9 Mn 6h 2.34 .
7 Mn 6h 10 Mn 6h 4.31 .
7 Mn 6h 11 Si 2a 2.51 .
7 Mn 6h 12 Si 2a 2.51 .
8 Mn 6h 9 Mn 6h 4.31 .
8 Mn 6h 10 Mn 6h 2.34 .
8 Mn 6h 11 Si 2a 2.51 .
8 Mn 6h 12 Si 2a 2.51 .
9 Mn 6h 10 Mn 6h 4.91 .
9 Mn 6h 11 Si 2a 2.51 .
9 Mn 6h 12 Si 2a 2.51 .
10 Mn 6h 11 Si 2a 2.51 .
10 Mn 6h 12 Si 2a 2.51 .
11 Si 2a 12 Si 2a 4.05 .
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-1209009
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