Material:

Sc4MnSi7

ID:

MMD-2871

Explore database:

Compounds with the same formula: Sc4MnSi7 (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

orthorhombic

Space group number

25

Hermann-Mauguin

Pmm2

Hall

P 2 -2

Point group

mm2

Structure data:

Normalized formula

Sc4MnSi7

The number of formula units per unit cell

1

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

12

Structure search

MP

Lattice parameters:

a (Å)

3.6729

b (Å)

3.8411

c (Å)

14.0610

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

198.372

Density (g/cm3)

3.611

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-443.1 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: Sc4MnSi7

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

Ferromagnetic

Total magnetic moment

1.55 μB/cell

Averaged magnetic moment

0.13 μB/atom

Magnetic polarization, Js = μ0Ms

0.09 T (= 71.6 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 1a 0.000000 0.000000 0.113124 -0.01 . .
2 Sc 1b 0.000000 0.500000 0.596266 -0.06 . .
3 Sc 1d 0.500000 0.500000 0.414194 -0.15 . .
4 Sc 1c 0.500000 0.000000 0.900261 -0.01 . .
5 Mn 1a 0.000000 0.000000 0.402926 2.02 . .
6 Si 1b 0.000000 0.500000 0.268499 -0.01 . .
7 Si 1a 0.000000 0.000000 0.742774 -0.01 . .
8 Si 1c 0.500000 0.000000 0.268638 -0.02 . .
9 Si 1d 0.500000 0.500000 0.753133 -0.00 . .
10 Si 1b 0.000000 0.500000 0.943661 -0.00 . .
11 Si 1d 0.500000 0.500000 0.054259 0.01 . .
12 Si 1c 0.500000 0.000000 0.542265 -0.05 . .
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 1a 2 Sc 1b 7.06 .
1 Sc 1a 3 Sc 1d 5.00 .
1 Sc 1a 4 Sc 1c 3.51 .
1 Sc 1a 5 Mn 1a 4.07 .
1 Sc 1a 6 Si 1b 2.91 .
1 Sc 1a 7 Si 1a 5.21 .
1 Sc 1a 8 Si 1c 2.86 .
1 Sc 1a 9 Si 1d 5.72 .
1 Sc 1a 10 Si 1b 3.06 .
1 Sc 1a 11 Si 1d 2.78 .
1 Sc 1a 12 Si 1c 6.31 .
2 Sc 1b 3 Sc 1d 3.15 .
2 Sc 1b 4 Sc 1c 5.03 .
2 Sc 1b 5 Mn 1a 3.33 .
2 Sc 1b 6 Si 1b 4.61 .
2 Sc 1b 7 Si 1a 2.82 .
2 Sc 1b 8 Si 1c 5.32 .
2 Sc 1b 9 Si 1d 2.87 .
2 Sc 1b 10 Si 1b 4.88 .
2 Sc 1b 11 Si 1d 6.70 .
2 Sc 1b 12 Si 1c 2.76 .
3 Sc 1d 4 Sc 1c 7.10 .
3 Sc 1d 5 Mn 1a 2.66 .
3 Sc 1d 6 Si 1b 2.75 .
3 Sc 1d 7 Si 1a 5.33 .
3 Sc 1d 8 Si 1c 2.81 .
3 Sc 1d 9 Si 1d 4.77 .
3 Sc 1d 10 Si 1b 6.87 .
3 Sc 1d 11 Si 1d 5.06 .
3 Sc 1d 12 Si 1c 2.63 .
4 Sc 1c 5 Mn 1a 7.23 .
4 Sc 1c 6 Si 1b 5.82 .
4 Sc 1c 7 Si 1a 2.88 .
4 Sc 1c 8 Si 1c 5.18 .
4 Sc 1c 9 Si 1d 2.82 .
4 Sc 1c 10 Si 1b 2.73 .
4 Sc 1c 11 Si 1d 2.89 .
4 Sc 1c 12 Si 1c 5.03 .
5 Mn 1a 6 Si 1b 2.69 .
5 Mn 1a 7 Si 1a 4.78 .
5 Mn 1a 8 Si 1c 2.63 .
5 Mn 1a 9 Si 1d 5.60 .
5 Mn 1a 10 Si 1b 6.74 .
5 Mn 1a 11 Si 1d 5.58 .
5 Mn 1a 12 Si 1c 2.69 .
6 Si 1b 7 Si 1a 6.94 .
6 Si 1b 8 Si 1c 2.66 .
6 Si 1b 9 Si 1d 7.06 .
6 Si 1b 10 Si 1b 4.57 .
6 Si 1b 11 Si 1d 3.53 .
6 Si 1b 12 Si 1c 4.68 .
7 Si 1a 8 Si 1c 6.92 .
7 Si 1a 9 Si 1d 2.66 .
7 Si 1a 10 Si 1b 3.42 .
7 Si 1a 11 Si 1d 5.12 .
7 Si 1a 12 Si 1c 3.36 .
8 Si 1c 9 Si 1d 7.08 .
8 Si 1c 10 Si 1b 5.29 .
8 Si 1c 11 Si 1d 3.57 .
8 Si 1c 12 Si 1c 3.85 .
9 Si 1d 10 Si 1b 3.25 .
9 Si 1d 11 Si 1d 4.23 .
9 Si 1d 12 Si 1c 3.53 .
10 Si 1b 11 Si 1d 2.41 .
10 Si 1b 12 Si 1c 6.24 .
11 Si 1d 12 Si 1c 7.13 .
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-1219388
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