Material:

Sc3(NiGe)4

ID:

MMD-3386

Explore database:

Compounds with the same formula: Sc3(NiGe)4 (1 entry found)
Compounds with the same elements: Sc-Ni-Ge (5 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

71

Hermann-Mauguin

Immm

Hall

-I 2 2

Point group

mmm

Structure data:

Normalized formula

Sc3(NiGe)4

The number of formula units per unit cell

2

The total number of atoms per unit cell

22

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

3.9187

b (Å)

6.6358

c (Å)

12.9565

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

336.919

Density (g/cm3)

6.508

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-738.2 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: Sc3(NiGe)4

1 entry found

Compounds with the same elements: Sc-Ni-Ge

5 entries found

Binary compounds in Sc-Ni system

7 entries found

Binary compounds in Sc-Ge system

No entries found

Binary compounds in Ni-Ge system

12 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 4j 0.000000 0.500000 0.373525 -0.00 . .
2 Sc 4j 0.500000 0.000000 0.126475 -0.00 . .
3 Sc 4j 0.500000 0.500000 0.000000 0.00 . .
4 Sc 4j 0.500000 0.000000 0.873525 -0.00 . .
5 Sc 2c 0.000000 0.500000 0.626475 -0.00 . .
6 Sc 2c 0.000000 0.000000 0.500000 0.00 . .
7 Ni 8l 0.000000 0.303490 0.177346 0.00 . .
8 Ni 8l 0.500000 0.803490 0.322654 0.00 . .
9 Ni 8l 0.500000 0.196510 0.322654 0.00 . .
10 Ni 8l 0.000000 0.696510 0.177346 0.00 . .
11 Ni 8l 0.500000 0.803490 0.677346 0.00 . .
12 Ni 8l 0.000000 0.303490 0.822654 0.00 . .
13 Ni 8l 0.000000 0.696510 0.822654 0.00 . .
14 Ni 8l 0.500000 0.196510 0.677346 0.00 . .
15 Ge 4i 0.000000 0.000000 0.281195 0.00 . .
16 Ge 4i 0.500000 0.500000 0.218805 0.00 . .
17 Ge 4i 0.000000 0.804263 0.000000 0.00 . .
18 Ge 4i 0.500000 0.695737 0.500000 0.00 . .
19 Ge 4g 0.500000 0.500000 0.781195 0.00 . .
20 Ge 4g 0.000000 0.000000 0.718805 0.00 . .
21 Ge 4g 0.500000 0.304263 0.500000 0.00 . .
22 Ge 4g 0.000000 0.195737 0.000000 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 4j 2 Sc 4j 5.01 .
1 Sc 4j 3 Sc 4j 5.22 .
1 Sc 4j 4 Sc 4j 7.54 .
1 Sc 4j 5 Sc 2c 3.28 .
1 Sc 4j 6 Sc 2c 3.70 .
1 Sc 4j 7 Ni 8l 2.86 .
1 Sc 4j 8 Ni 8l 2.89 .
1 Sc 4j 9 Ni 8l 2.89 .
1 Sc 4j 10 Ni 8l 2.86 .
1 Sc 4j 11 Ni 8l 4.84 .
1 Sc 4j 12 Ni 8l 5.96 .
1 Sc 4j 13 Ni 8l 5.96 .
1 Sc 4j 14 Ni 8l 4.84 .
1 Sc 4j 15 Ge 4i 3.53 .
1 Sc 4j 16 Ge 4i 2.80 .
1 Sc 4j 17 Ge 4i 5.24 .
1 Sc 4j 18 Ge 4i 2.87 .
1 Sc 4j 19 Ge 4g 5.63 .
1 Sc 4j 20 Ge 4g 5.57 .
1 Sc 4j 21 Ge 4g 2.87 .
1 Sc 4j 22 Ge 4g 5.24 .
2 Sc 4j 3 Sc 4j 3.70 .
2 Sc 4j 4 Sc 4j 3.28 .
2 Sc 4j 5 Sc 2c 7.54 .
2 Sc 4j 6 Sc 2c 5.22 .
2 Sc 4j 7 Ni 8l 2.89 .
2 Sc 4j 8 Ni 8l 2.86 .
2 Sc 4j 9 Ni 8l 2.86 .
2 Sc 4j 10 Ni 8l 2.89 .
2 Sc 4j 11 Ni 8l 5.96 .
2 Sc 4j 12 Ni 8l 4.84 .
2 Sc 4j 13 Ni 8l 4.84 .
2 Sc 4j 14 Ni 8l 5.96 .
2 Sc 4j 15 Ge 4i 2.80 .
2 Sc 4j 16 Ge 4i 3.53 .
2 Sc 4j 17 Ge 4i 2.87 .
2 Sc 4j 18 Ge 4i 5.24 .
2 Sc 4j 19 Ge 4g 5.57 .
2 Sc 4j 20 Ge 4g 5.63 .
2 Sc 4j 21 Ge 4g 5.24 .
2 Sc 4j 22 Ge 4g 2.87 .
3 Sc 4j 4 Sc 4j 3.70 .
3 Sc 4j 5 Sc 2c 5.22 .
3 Sc 4j 6 Sc 2c 7.54 .
3 Sc 4j 7 Ni 8l 3.29 .
3 Sc 4j 8 Ni 8l 4.64 .
3 Sc 4j 9 Ni 8l 4.64 .
3 Sc 4j 10 Ni 8l 3.29 .
3 Sc 4j 11 Ni 8l 4.64 .
3 Sc 4j 12 Ni 8l 3.29 .
3 Sc 4j 13 Ni 8l 3.29 .
3 Sc 4j 14 Ni 8l 4.64 .
3 Sc 4j 15 Ge 4i 5.30 .
3 Sc 4j 16 Ge 4i 2.83 .
3 Sc 4j 17 Ge 4i 2.81 .
3 Sc 4j 18 Ge 4i 6.61 .
3 Sc 4j 19 Ge 4g 2.83 .
3 Sc 4j 20 Ge 4g 5.30 .
3 Sc 4j 21 Ge 4g 6.61 .
3 Sc 4j 22 Ge 4g 2.81 .
4 Sc 4j 5 Sc 2c 5.01 .
4 Sc 4j 6 Sc 2c 5.22 .
4 Sc 4j 7 Ni 8l 4.84 .
4 Sc 4j 8 Ni 8l 5.96 .
4 Sc 4j 9 Ni 8l 5.96 .
4 Sc 4j 10 Ni 8l 4.84 .
4 Sc 4j 11 Ni 8l 2.86 .
4 Sc 4j 12 Ni 8l 2.89 .
4 Sc 4j 13 Ni 8l 2.89 .
4 Sc 4j 14 Ni 8l 2.86 .
4 Sc 4j 15 Ge 4i 5.63 .
4 Sc 4j 16 Ge 4i 5.57 .
4 Sc 4j 17 Ge 4i 2.87 .
4 Sc 4j 18 Ge 4i 5.24 .
4 Sc 4j 19 Ge 4g 3.53 .
4 Sc 4j 20 Ge 4g 2.80 .
4 Sc 4j 21 Ge 4g 5.24 .
4 Sc 4j 22 Ge 4g 2.87 .
5 Sc 2c 6 Sc 2c 3.70 .
5 Sc 2c 7 Ni 8l 5.96 .
5 Sc 2c 8 Ni 8l 4.84 .
5 Sc 2c 9 Ni 8l 4.84 .
5 Sc 2c 10 Ni 8l 5.96 .
5 Sc 2c 11 Ni 8l 2.89 .
5 Sc 2c 12 Ni 8l 2.86 .
5 Sc 2c 13 Ni 8l 2.86 .
5 Sc 2c 14 Ni 8l 2.89 .
5 Sc 2c 15 Ge 4i 5.57 .
5 Sc 2c 16 Ge 4i 5.63 .
5 Sc 2c 17 Ge 4i 5.24 .
5 Sc 2c 18 Ge 4i 2.87 .
5 Sc 2c 19 Ge 4g 2.80 .
5 Sc 2c 20 Ge 4g 3.53 .
5 Sc 2c 21 Ge 4g 2.87 .
5 Sc 2c 22 Ge 4g 5.24 .
6 Sc 2c 7 Ni 8l 4.64 .
6 Sc 2c 8 Ni 8l 3.29 .
6 Sc 2c 9 Ni 8l 3.29 .
6 Sc 2c 10 Ni 8l 4.64 .
6 Sc 2c 11 Ni 8l 3.29 .
6 Sc 2c 12 Ni 8l 4.64 .
6 Sc 2c 13 Ni 8l 4.64 .
6 Sc 2c 14 Ni 8l 3.29 .
6 Sc 2c 15 Ge 4i 2.83 .
6 Sc 2c 16 Ge 4i 5.30 .
6 Sc 2c 17 Ge 4i 6.61 .
6 Sc 2c 18 Ge 4i 2.81 .
6 Sc 2c 19 Ge 4g 5.30 .
6 Sc 2c 20 Ge 4g 2.83 .
6 Sc 2c 21 Ge 4g 2.81 .
6 Sc 2c 22 Ge 4g 6.61 .
7 Ni 8l 8 Ni 8l 4.29 .
7 Ni 8l 9 Ni 8l 2.81 .
7 Ni 8l 10 Ni 8l 2.61 .
7 Ni 8l 11 Ni 8l 7.54 .
7 Ni 8l 12 Ni 8l 4.60 .
7 Ni 8l 13 Ni 8l 5.28 .
7 Ni 8l 14 Ni 8l 6.81 .
7 Ni 8l 15 Ge 4i 2.42 .
7 Ni 8l 16 Ge 4i 2.41 .
7 Ni 8l 17 Ge 4i 4.03 .
7 Ni 8l 18 Ge 4i 5.30 .
7 Ni 8l 19 Ge 4g 5.65 .
7 Ni 8l 20 Ge 4g 6.27 .
7 Ni 8l 21 Ge 4g 4.62 .
7 Ni 8l 22 Ge 4g 2.41 .
8 Ni 8l 9 Ni 8l 2.61 .
8 Ni 8l 10 Ni 8l 2.81 .
8 Ni 8l 11 Ni 8l 4.60 .
8 Ni 8l 12 Ni 8l 7.54 .
8 Ni 8l 13 Ni 8l 6.81 .
8 Ni 8l 14 Ni 8l 5.28 .
8 Ni 8l 15 Ge 4i 2.41 .
8 Ni 8l 16 Ge 4i 2.42 .
8 Ni 8l 17 Ge 4i 4.62 .
8 Ni 8l 18 Ge 4i 2.41 .
8 Ni 8l 19 Ge 4g 6.27 .
8 Ni 8l 20 Ge 4g 5.65 .
8 Ni 8l 21 Ge 4g 4.03 .
8 Ni 8l 22 Ge 4g 5.30 .
9 Ni 8l 10 Ni 8l 4.29 .
9 Ni 8l 11 Ni 8l 5.28 .
9 Ni 8l 12 Ni 8l 6.81 .
9 Ni 8l 13 Ni 8l 7.54 .
9 Ni 8l 14 Ni 8l 4.60 .
9 Ni 8l 15 Ge 4i 2.41 .
9 Ni 8l 16 Ge 4i 2.42 .
9 Ni 8l 17 Ge 4i 5.30 .
9 Ni 8l 18 Ge 4i 4.03 .
9 Ni 8l 19 Ge 4g 6.27 .
9 Ni 8l 20 Ge 4g 5.65 .
9 Ni 8l 21 Ge 4g 2.41 .
9 Ni 8l 22 Ge 4g 4.62 .
10 Ni 8l 11 Ni 8l 6.81 .
10 Ni 8l 12 Ni 8l 5.28 .
10 Ni 8l 13 Ni 8l 4.60 .
10 Ni 8l 14 Ni 8l 7.54 .
10 Ni 8l 15 Ge 4i 2.42 .
10 Ni 8l 16 Ge 4i 2.41 .
10 Ni 8l 17 Ge 4i 2.41 .
10 Ni 8l 18 Ge 4i 4.62 .
10 Ni 8l 19 Ge 4g 5.65 .
10 Ni 8l 20 Ge 4g 6.27 .
10 Ni 8l 21 Ge 4g 5.30 .
10 Ni 8l 22 Ge 4g 4.03 .
11 Ni 8l 12 Ni 8l 4.29 .
11 Ni 8l 13 Ni 8l 2.81 .
11 Ni 8l 14 Ni 8l 2.61 .
11 Ni 8l 15 Ge 4i 5.65 .
11 Ni 8l 16 Ge 4i 6.27 .
11 Ni 8l 17 Ge 4i 4.62 .
11 Ni 8l 18 Ge 4i 2.41 .
11 Ni 8l 19 Ge 4g 2.42 .
11 Ni 8l 20 Ge 4g 2.41 .
11 Ni 8l 21 Ge 4g 4.03 .
11 Ni 8l 22 Ge 4g 5.30 .
12 Ni 8l 13 Ni 8l 2.61 .
12 Ni 8l 14 Ni 8l 2.81 .
12 Ni 8l 15 Ge 4i 6.27 .
12 Ni 8l 16 Ge 4i 5.65 .
12 Ni 8l 17 Ge 4i 4.03 .
12 Ni 8l 18 Ge 4i 5.30 .
12 Ni 8l 19 Ge 4g 2.41 .
12 Ni 8l 20 Ge 4g 2.42 .
12 Ni 8l 21 Ge 4g 4.62 .
12 Ni 8l 22 Ge 4g 2.41 .
13 Ni 8l 14 Ni 8l 4.29 .
13 Ni 8l 15 Ge 4i 6.27 .
13 Ni 8l 16 Ge 4i 5.65 .
13 Ni 8l 17 Ge 4i 2.41 .
13 Ni 8l 18 Ge 4i 4.62 .
13 Ni 8l 19 Ge 4g 2.41 .
13 Ni 8l 20 Ge 4g 2.42 .
13 Ni 8l 21 Ge 4g 5.30 .
13 Ni 8l 22 Ge 4g 4.03 .
14 Ni 8l 15 Ge 4i 5.65 .
14 Ni 8l 16 Ge 4i 6.27 .
14 Ni 8l 17 Ge 4i 5.30 .
14 Ni 8l 18 Ge 4i 4.03 .
14 Ni 8l 19 Ge 4g 2.42 .
14 Ni 8l 20 Ge 4g 2.41 .
14 Ni 8l 21 Ge 4g 2.41 .
14 Ni 8l 22 Ge 4g 4.62 .
15 Ge 4i 16 Ge 4i 3.94 .
15 Ge 4i 17 Ge 4i 3.87 .
15 Ge 4i 18 Ge 4i 3.99 .
15 Ge 4i 19 Ge 4g 7.54 .
15 Ge 4i 20 Ge 4g 5.67 .
15 Ge 4i 21 Ge 4g 3.99 .
15 Ge 4i 22 Ge 4g 3.87 .
16 Ge 4i 17 Ge 4i 3.99 .
16 Ge 4i 18 Ge 4i 3.87 .
16 Ge 4i 19 Ge 4g 5.67 .
16 Ge 4i 20 Ge 4g 7.54 .
16 Ge 4i 21 Ge 4g 3.87 .
16 Ge 4i 22 Ge 4g 3.99 .
17 Ge 4i 18 Ge 4i 6.81 .
17 Ge 4i 19 Ge 4g 3.99 .
17 Ge 4i 20 Ge 4g 3.87 .
17 Ge 4i 21 Ge 4g 7.54 .
17 Ge 4i 22 Ge 4g 2.60 .
18 Ge 4i 19 Ge 4g 3.87 .
18 Ge 4i 20 Ge 4g 3.99 .
18 Ge 4i 21 Ge 4g 2.60 .
18 Ge 4i 22 Ge 4g 7.54 .
19 Ge 4g 20 Ge 4g 3.94 .
19 Ge 4g 21 Ge 4g 3.87 .
19 Ge 4g 22 Ge 4g 3.99 .
20 Ge 4g 21 Ge 4g 3.99 .
20 Ge 4g 22 Ge 4g 3.87 .
21 Ge 4g 22 Ge 4g 6.81 .
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-22490
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