Material:

Sc4Si7Ni

ID:

MMD-3259

Explore database:

Compounds with the same formula: Sc4Si7Ni (1 entry found)
Compounds with the same elements: Sc-Si-Ni (12 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

Sc4Si7Ni

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)

3.6601

b (Å)

3.8439

c (Å)

13.9726

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

196.582

Density (g/cm3)

3.675

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-482.0 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: Sc4Si7Ni

1 entry found

Compounds with the same elements: Sc-Si-Ni

12 entries found

Binary compounds in Sc-Si system

No entries found

Binary compounds in Sc-Ni system

7 entries found

Binary compounds in Si-Ni 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 1a 0.000000 0.000000 0.108942 -0.00 . .
2 Sc 1b 0.000000 0.500000 0.594559 -0.00 . .
3 Sc 1d 0.500000 0.500000 0.414621 -0.00 . .
4 Sc 1c 0.500000 0.000000 0.898500 -0.00 . .
5 Si 1b 0.000000 0.500000 0.267491 0.00 . .
6 Si 1a 0.000000 0.000000 0.742039 0.00 . .
7 Si 1c 0.500000 0.000000 0.269106 0.00 . .
8 Si 1d 0.500000 0.500000 0.750805 0.00 . .
9 Si 1b 0.000000 0.500000 0.944039 0.00 . .
10 Si 1d 0.500000 0.500000 0.055625 0.00 . .
11 Si 1c 0.500000 0.000000 0.546635 0.00 . .
12 Ni 1a 0.000000 0.000000 0.407639 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 1a 2 Sc 1b 7.05 .
1 Sc 1a 3 Sc 1d 5.03 .
1 Sc 1a 4 Sc 1c 3.46 .
1 Sc 1a 5 Si 1b 2.93 .
1 Sc 1a 6 Si 1a 5.13 .
1 Sc 1a 7 Si 1c 2.89 .
1 Sc 1a 8 Si 1d 5.66 .
1 Sc 1a 9 Si 1b 3.00 .
1 Sc 1a 10 Si 1d 2.76 .
1 Sc 1a 11 Si 1c 6.38 .
1 Sc 1a 12 Ni 1a 4.17 .
2 Sc 1b 3 Sc 1d 3.11 .
2 Sc 1b 4 Sc 1c 5.01 .
2 Sc 1b 5 Si 1b 4.57 .
2 Sc 1b 6 Si 1a 2.82 .
2 Sc 1b 7 Si 1c 5.27 .
2 Sc 1b 8 Si 1d 2.85 .
2 Sc 1b 9 Si 1b 4.88 .
2 Sc 1b 10 Si 1d 6.70 .
2 Sc 1b 11 Si 1c 2.74 .
2 Sc 1b 12 Ni 1a 3.24 .
3 Sc 1d 4 Sc 1c 7.03 .
3 Sc 1d 5 Si 1b 2.75 .
3 Sc 1d 6 Si 1a 5.29 .
3 Sc 1d 7 Si 1c 2.80 .
3 Sc 1d 8 Si 1d 4.70 .
3 Sc 1d 9 Si 1b 6.83 .
3 Sc 1d 10 Si 1d 5.02 .
3 Sc 1d 11 Si 1c 2.66 .
3 Sc 1d 12 Ni 1a 2.66 .
4 Sc 1c 5 Si 1b 5.80 .
4 Sc 1c 6 Si 1a 2.85 .
4 Sc 1c 7 Si 1c 5.18 .
4 Sc 1c 8 Si 1d 2.82 .
4 Sc 1c 9 Si 1b 2.73 .
4 Sc 1c 10 Si 1d 2.92 .
4 Sc 1c 11 Si 1c 4.92 .
4 Sc 1c 12 Ni 1a 7.10 .
5 Si 1b 6 Si 1a 6.90 .
5 Si 1b 7 Si 1c 2.65 .
5 Si 1b 8 Si 1d 7.00 .
5 Si 1b 9 Si 1b 4.52 .
5 Si 1b 10 Si 1d 3.48 .
5 Si 1b 11 Si 1c 4.72 .
5 Si 1b 12 Ni 1a 2.74 .
6 Si 1a 7 Si 1c 6.86 .
6 Si 1a 8 Si 1d 2.66 .
6 Si 1a 9 Si 1b 3.41 .
6 Si 1a 10 Si 1d 5.12 .
6 Si 1a 11 Si 1c 3.29 .
6 Si 1a 12 Ni 1a 4.67 .
7 Si 1c 8 Si 1d 7.00 .
7 Si 1c 9 Si 1b 5.26 .
7 Si 1c 10 Si 1d 3.55 .
7 Si 1c 11 Si 1c 3.88 .
7 Si 1c 12 Ni 1a 2.66 .
8 Si 1d 9 Si 1b 3.26 .
8 Si 1d 10 Si 1d 4.26 .
8 Si 1d 11 Si 1c 3.44 .
8 Si 1d 12 Ni 1a 5.48 .
9 Si 1b 10 Si 1d 2.40 .
9 Si 1b 11 Si 1c 6.15 .
9 Si 1b 12 Ni 1a 6.76 .
10 Si 1d 11 Si 1c 7.12 .
10 Si 1d 12 Ni 1a 5.59 .
11 Si 1c 12 Ni 1a 2.67 .
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-1219409
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