Material:

Sc3NiC4

ID:

MMD-3099

Explore database:

Compounds with the same formula: Sc3NiC4 (1 entry found)
Compounds with the same elements: Sc-Ni-C (2 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

Sc3NiC4

The number of formula units per unit cell

2

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)

3.4520

b (Å)

4.3725

c (Å)

11.8985

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

179.594

Density (g/cm3)

4.468

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-506.9 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: Sc3NiC4

1 entry found

Compounds with the same elements: Sc-Ni-C

2 entries found

Binary compounds in Sc-Ni system

7 entries found

Binary compounds in Sc-C system

No entries found

Binary compounds in Ni-C system

1 entry 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 0.500000 0.000000 0.187109 -0.00 . .
2 Sc 4j 0.000000 0.500000 0.312891 -0.00 . .
3 Sc 4j 0.500000 0.500000 0.000000 -0.00 . .
4 Sc 4j 0.000000 0.500000 0.687109 -0.00 . .
5 Sc 2c 0.500000 0.000000 0.812891 -0.00 . .
6 Sc 2c 0.000000 0.000000 0.500000 -0.00 . .
7 Ni 2a 0.000000 0.000000 0.000000 0.00 . .
8 Ni 2a 0.500000 0.500000 0.500000 0.00 . .
9 C 8l 0.000000 0.333644 0.124164 0.00 . .
10 C 8l 0.500000 0.166356 0.375836 0.00 . .
11 C 8l 0.000000 0.666356 0.124164 0.00 . .
12 C 8l 0.500000 0.833644 0.375836 0.00 . .
13 C 8l 0.500000 0.833644 0.624164 0.00 . .
14 C 8l 0.000000 0.666356 0.875836 0.00 . .
15 C 8l 0.500000 0.166356 0.624164 0.00 . .
16 C 8l 0.000000 0.333644 0.875836 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 3.16 .
1 Sc 4j 3 Sc 4j 3.12 .
1 Sc 4j 4 Sc 4j 6.57 .
1 Sc 4j 5 Sc 2c 4.45 .
1 Sc 4j 6 Sc 2c 4.10 .
1 Sc 4j 7 Ni 2a 2.82 .
1 Sc 4j 8 Ni 2a 4.32 .
1 Sc 4j 9 C 8l 2.38 .
1 Sc 4j 10 C 8l 2.36 .
1 Sc 4j 11 C 8l 2.38 .
1 Sc 4j 12 C 8l 2.36 .
1 Sc 4j 13 C 8l 5.25 .
1 Sc 4j 14 C 8l 4.34 .
1 Sc 4j 15 C 8l 5.25 .
1 Sc 4j 16 C 8l 4.34 .
2 Sc 4j 3 Sc 4j 4.10 .
2 Sc 4j 4 Sc 4j 4.45 .
2 Sc 4j 5 Sc 2c 6.57 .
2 Sc 4j 6 Sc 2c 3.12 .
2 Sc 4j 7 Ni 2a 4.32 .
2 Sc 4j 8 Ni 2a 2.82 .
2 Sc 4j 9 C 8l 2.36 .
2 Sc 4j 10 C 8l 2.38 .
2 Sc 4j 11 C 8l 2.36 .
2 Sc 4j 12 C 8l 2.38 .
2 Sc 4j 13 C 8l 4.34 .
2 Sc 4j 14 C 8l 5.25 .
2 Sc 4j 15 C 8l 4.34 .
2 Sc 4j 16 C 8l 5.25 .
3 Sc 4j 4 Sc 4j 4.10 .
3 Sc 4j 5 Sc 2c 3.12 .
3 Sc 4j 6 Sc 2c 6.57 .
3 Sc 4j 7 Ni 2a 2.79 .
3 Sc 4j 8 Ni 2a 5.95 .
3 Sc 4j 9 C 8l 2.39 .
3 Sc 4j 10 C 8l 4.70 .
3 Sc 4j 11 C 8l 2.39 .
3 Sc 4j 12 C 8l 4.70 .
3 Sc 4j 13 C 8l 4.70 .
3 Sc 4j 14 C 8l 2.39 .
3 Sc 4j 15 C 8l 4.70 .
3 Sc 4j 16 C 8l 2.39 .
4 Sc 4j 5 Sc 2c 3.16 .
4 Sc 4j 6 Sc 2c 3.12 .
4 Sc 4j 7 Ni 2a 4.32 .
4 Sc 4j 8 Ni 2a 2.82 .
4 Sc 4j 9 C 8l 5.25 .
4 Sc 4j 10 C 8l 4.34 .
4 Sc 4j 11 C 8l 5.25 .
4 Sc 4j 12 C 8l 4.34 .
4 Sc 4j 13 C 8l 2.38 .
4 Sc 4j 14 C 8l 2.36 .
4 Sc 4j 15 C 8l 2.38 .
4 Sc 4j 16 C 8l 2.36 .
5 Sc 2c 6 Sc 2c 4.10 .
5 Sc 2c 7 Ni 2a 2.82 .
5 Sc 2c 8 Ni 2a 4.32 .
5 Sc 2c 9 C 8l 4.34 .
5 Sc 2c 10 C 8l 5.25 .
5 Sc 2c 11 C 8l 4.34 .
5 Sc 2c 12 C 8l 5.25 .
5 Sc 2c 13 C 8l 2.36 .
5 Sc 2c 14 C 8l 2.38 .
5 Sc 2c 15 C 8l 2.36 .
5 Sc 2c 16 C 8l 2.38 .
6 Sc 2c 7 Ni 2a 5.95 .
6 Sc 2c 8 Ni 2a 2.79 .
6 Sc 2c 9 C 8l 4.70 .
6 Sc 2c 10 C 8l 2.39 .
6 Sc 2c 11 C 8l 4.70 .
6 Sc 2c 12 C 8l 2.39 .
6 Sc 2c 13 C 8l 2.39 .
6 Sc 2c 14 C 8l 4.70 .
6 Sc 2c 15 C 8l 2.39 .
6 Sc 2c 16 C 8l 4.70 .
7 Ni 2a 8 Ni 2a 6.57 .
7 Ni 2a 9 C 8l 2.08 .
7 Ni 2a 10 C 8l 4.85 .
7 Ni 2a 11 C 8l 2.08 .
7 Ni 2a 12 C 8l 4.85 .
7 Ni 2a 13 C 8l 4.85 .
7 Ni 2a 14 C 8l 2.08 .
7 Ni 2a 15 C 8l 4.85 .
7 Ni 2a 16 C 8l 2.08 .
8 Ni 2a 9 C 8l 4.85 .
8 Ni 2a 10 C 8l 2.08 .
8 Ni 2a 11 C 8l 4.85 .
8 Ni 2a 12 C 8l 2.08 .
8 Ni 2a 13 C 8l 2.08 .
8 Ni 2a 14 C 8l 4.85 .
8 Ni 2a 15 C 8l 2.08 .
8 Ni 2a 16 C 8l 4.85 .
9 C 8l 10 C 8l 3.53 .
9 C 8l 11 C 8l 1.45 .
9 C 8l 12 C 8l 4.09 .
9 C 8l 13 C 8l 6.57 .
9 C 8l 14 C 8l 3.29 .
9 C 8l 15 C 8l 6.24 .
9 C 8l 16 C 8l 2.95 .
10 C 8l 11 C 8l 4.09 .
10 C 8l 12 C 8l 1.45 .
10 C 8l 13 C 8l 3.29 .
10 C 8l 14 C 8l 6.57 .
10 C 8l 15 C 8l 2.95 .
10 C 8l 16 C 8l 6.24 .
11 C 8l 12 C 8l 3.53 .
11 C 8l 13 C 8l 6.24 .
11 C 8l 14 C 8l 2.95 .
11 C 8l 15 C 8l 6.57 .
11 C 8l 16 C 8l 3.29 .
12 C 8l 13 C 8l 2.95 .
12 C 8l 14 C 8l 6.24 .
12 C 8l 15 C 8l 3.29 .
12 C 8l 16 C 8l 6.57 .
13 C 8l 14 C 8l 3.53 .
13 C 8l 15 C 8l 1.45 .
13 C 8l 16 C 8l 4.09 .
14 C 8l 15 C 8l 4.09 .
14 C 8l 16 C 8l 1.45 .
15 C 8l 16 C 8l 3.53 .
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-1025464
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