Material:

ScNiB4

ID:

MMD-3377

Explore database:

Compounds with the same formula: ScNiB4 (1 entry found)
Compounds with the same elements: Sc-Ni-B (3 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

55

Hermann-Mauguin

Pbam

Hall

-P 2 2ab

Point group

mmm

Structure data:

Normalized formula

ScNiB4

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

5.7850

b (Å)

11.2239

c (Å)

3.2537

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

211.262

Density (g/cm3)

4.618

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-573.3 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: ScNiB4

1 entry found

Compounds with the same elements: Sc-Ni-B

3 entries found

Binary compounds in Sc-Ni system

7 entries found

Binary compounds in Sc-B system

No entries found

Binary compounds in Ni-B system

7 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 4g 0.000000 0.127504 0.150391 -0.00 . .
2 Sc 4g 0.000000 0.872496 0.849609 -0.00 . .
3 Sc 4g 0.000000 0.627504 0.349609 -0.00 . .
4 Sc 4g 0.000000 0.372496 0.650391 -0.00 . .
5 Ni 4g 0.000000 0.135043 0.411436 0.00 . .
6 Ni 4g 0.000000 0.864957 0.588564 0.00 . .
7 Ni 4g 0.000000 0.635043 0.088564 0.00 . .
8 Ni 4g 0.000000 0.364957 0.911436 0.00 . .
9 B 4h 0.500000 0.020597 0.694067 0.00 . .
10 B 4h 0.500000 0.979403 0.305933 0.00 . .
11 B 4h 0.500000 0.520597 0.805933 0.00 . .
12 B 4h 0.500000 0.479403 0.194067 0.00 . .
13 B 4h 0.500000 0.115853 0.549195 0.00 . .
14 B 4h 0.500000 0.884147 0.450805 0.00 . .
15 B 4h 0.500000 0.615853 0.950805 0.00 . .
16 B 4h 0.500000 0.384147 0.049195 0.00 . .
17 B 4h 0.500000 0.289603 0.313692 0.00 . .
18 B 4h 0.500000 0.710397 0.686308 0.00 . .
19 B 4h 0.500000 0.789603 0.186308 0.00 . .
20 B 4h 0.500000 0.210397 0.813692 0.00 . .
21 B 4h 0.500000 0.365886 0.467623 0.00 . .
22 B 4h 0.500000 0.634114 0.532377 0.00 . .
23 B 4h 0.500000 0.865886 0.032377 0.00 . .
24 B 4h 0.500000 0.134114 0.967623 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 4g 2 Sc 4g 3.02 .
1 Sc 4g 3 Sc 4g 5.65 .
1 Sc 4g 4 Sc 4g 3.19 .
1 Sc 4g 5 Ni 4g 0.85 .
1 Sc 4g 6 Ni 4g 3.27 .
1 Sc 4g 7 Ni 4g 5.53 .
1 Sc 4g 8 Ni 4g 2.78 .
1 Sc 4g 9 B 4h 3.47 .
1 Sc 4g 10 B 4h 3.37 .
1 Sc 4g 11 B 4h 5.39 .
1 Sc 4g 12 B 4h 4.90 .
1 Sc 4g 13 B 4h 3.17 .
1 Sc 4g 14 B 4h 4.10 .
1 Sc 4g 15 B 4h 6.23 .
1 Sc 4g 16 B 4h 4.10 .
1 Sc 4g 17 B 4h 3.46 .
1 Sc 4g 18 B 4h 5.71 .
1 Sc 4g 19 B 4h 4.77 .
1 Sc 4g 20 B 4h 3.23 .
1 Sc 4g 21 B 4h 4.07 .
1 Sc 4g 22 B 4h 6.37 .
1 Sc 4g 23 B 4h 4.14 .
1 Sc 4g 24 B 4h 2.95 .
2 Sc 4g 3 Sc 4g 3.19 .
2 Sc 4g 4 Sc 4g 5.65 .
2 Sc 4g 5 Ni 4g 3.27 .
2 Sc 4g 6 Ni 4g 0.85 .
2 Sc 4g 7 Ni 4g 2.78 .
2 Sc 4g 8 Ni 4g 5.53 .
2 Sc 4g 9 B 4h 3.37 .
2 Sc 4g 10 B 4h 3.47 .
2 Sc 4g 11 B 4h 4.90 .
2 Sc 4g 12 B 4h 5.39 .
2 Sc 4g 13 B 4h 4.10 .
2 Sc 4g 14 B 4h 3.17 .
2 Sc 4g 15 B 4h 4.10 .
2 Sc 4g 16 B 4h 6.23 .
2 Sc 4g 17 B 4h 5.71 .
2 Sc 4g 18 B 4h 3.46 .
2 Sc 4g 19 B 4h 3.23 .
2 Sc 4g 20 B 4h 4.77 .
2 Sc 4g 21 B 4h 6.37 .
2 Sc 4g 22 B 4h 4.07 .
2 Sc 4g 23 B 4h 2.95 .
2 Sc 4g 24 B 4h 4.14 .
3 Sc 4g 4 Sc 4g 3.02 .
3 Sc 4g 5 Ni 4g 5.53 .
3 Sc 4g 6 Ni 4g 2.78 .
3 Sc 4g 7 Ni 4g 0.85 .
3 Sc 4g 8 Ni 4g 3.27 .
3 Sc 4g 9 B 4h 5.39 .
3 Sc 4g 10 B 4h 4.90 .
3 Sc 4g 11 B 4h 3.47 .
3 Sc 4g 12 B 4h 3.37 .
3 Sc 4g 13 B 4h 6.23 .
3 Sc 4g 14 B 4h 4.10 .
3 Sc 4g 15 B 4h 3.17 .
3 Sc 4g 16 B 4h 4.10 .
3 Sc 4g 17 B 4h 4.77 .
3 Sc 4g 18 B 4h 3.23 .
3 Sc 4g 19 B 4h 3.46 .
3 Sc 4g 20 B 4h 5.71 .
3 Sc 4g 21 B 4h 4.14 .
3 Sc 4g 22 B 4h 2.95 .
3 Sc 4g 23 B 4h 4.07 .
3 Sc 4g 24 B 4h 6.37 .
4 Sc 4g 5 Ni 4g 2.78 .
4 Sc 4g 6 Ni 4g 5.53 .
4 Sc 4g 7 Ni 4g 3.27 .
4 Sc 4g 8 Ni 4g 0.85 .
4 Sc 4g 9 B 4h 4.90 .
4 Sc 4g 10 B 4h 5.39 .
4 Sc 4g 11 B 4h 3.37 .
4 Sc 4g 12 B 4h 3.47 .
4 Sc 4g 13 B 4h 4.10 .
4 Sc 4g 14 B 4h 6.23 .
4 Sc 4g 15 B 4h 4.10 .
4 Sc 4g 16 B 4h 3.17 .
4 Sc 4g 17 B 4h 3.23 .
4 Sc 4g 18 B 4h 4.77 .
4 Sc 4g 19 B 4h 5.71 .
4 Sc 4g 20 B 4h 3.46 .
4 Sc 4g 21 B 4h 2.95 .
4 Sc 4g 22 B 4h 4.14 .
4 Sc 4g 23 B 4h 6.37 .
4 Sc 4g 24 B 4h 4.07 .
5 Ni 4g 6 Ni 4g 3.09 .
5 Ni 4g 7 Ni 4g 5.71 .
5 Ni 4g 8 Ni 4g 3.05 .
5 Ni 4g 9 B 4h 3.30 .
5 Ni 4g 10 B 4h 3.40 .
5 Ni 4g 11 B 4h 5.36 .
5 Ni 4g 12 B 4h 4.88 .
5 Ni 4g 13 B 4h 2.93 .
5 Ni 4g 14 B 4h 4.04 .
5 Ni 4g 15 B 4h 6.30 .
5 Ni 4g 16 B 4h 4.19 .
5 Ni 4g 17 B 4h 3.39 .
5 Ni 4g 18 B 4h 5.65 .
5 Ni 4g 19 B 4h 4.89 .
5 Ni 4g 20 B 4h 3.29 .
5 Ni 4g 21 B 4h 3.89 .
5 Ni 4g 22 B 4h 6.32 .
5 Ni 4g 23 B 4h 4.36 .
5 Ni 4g 24 B 4h 3.23 .
6 Ni 4g 7 Ni 4g 3.05 .
6 Ni 4g 8 Ni 4g 5.71 .
6 Ni 4g 9 B 4h 3.40 .
6 Ni 4g 10 B 4h 3.30 .
6 Ni 4g 11 B 4h 4.88 .
6 Ni 4g 12 B 4h 5.36 .
6 Ni 4g 13 B 4h 4.04 .
6 Ni 4g 14 B 4h 2.93 .
6 Ni 4g 15 B 4h 4.19 .
6 Ni 4g 16 B 4h 6.30 .
6 Ni 4g 17 B 4h 5.65 .
6 Ni 4g 18 B 4h 3.39 .
6 Ni 4g 19 B 4h 3.29 .
6 Ni 4g 20 B 4h 4.89 .
6 Ni 4g 21 B 4h 6.32 .
6 Ni 4g 22 B 4h 3.89 .
6 Ni 4g 23 B 4h 3.23 .
6 Ni 4g 24 B 4h 4.36 .
7 Ni 4g 8 Ni 4g 3.09 .
7 Ni 4g 9 B 4h 5.36 .
7 Ni 4g 10 B 4h 4.88 .
7 Ni 4g 11 B 4h 3.30 .
7 Ni 4g 12 B 4h 3.40 .
7 Ni 4g 13 B 4h 6.30 .
7 Ni 4g 14 B 4h 4.19 .
7 Ni 4g 15 B 4h 2.93 .
7 Ni 4g 16 B 4h 4.04 .
7 Ni 4g 17 B 4h 4.89 .
7 Ni 4g 18 B 4h 3.29 .
7 Ni 4g 19 B 4h 3.39 .
7 Ni 4g 20 B 4h 5.65 .
7 Ni 4g 21 B 4h 4.36 .
7 Ni 4g 22 B 4h 3.23 .
7 Ni 4g 23 B 4h 3.89 .
7 Ni 4g 24 B 4h 6.32 .
8 Ni 4g 9 B 4h 4.88 .
8 Ni 4g 10 B 4h 5.36 .
8 Ni 4g 11 B 4h 3.40 .
8 Ni 4g 12 B 4h 3.30 .
8 Ni 4g 13 B 4h 4.19 .
8 Ni 4g 14 B 4h 6.30 .
8 Ni 4g 15 B 4h 4.04 .
8 Ni 4g 16 B 4h 2.93 .
8 Ni 4g 17 B 4h 3.29 .
8 Ni 4g 18 B 4h 4.89 .
8 Ni 4g 19 B 4h 5.65 .
8 Ni 4g 20 B 4h 3.39 .
8 Ni 4g 21 B 4h 3.23 .
8 Ni 4g 22 B 4h 4.36 .
8 Ni 4g 23 B 4h 6.32 .
8 Ni 4g 24 B 4h 3.89 .
9 B 4h 10 B 4h 1.34 .
9 B 4h 11 B 4h 5.62 .
9 B 4h 12 B 4h 5.40 .
9 B 4h 13 B 4h 1.17 .
9 B 4h 14 B 4h 1.72 .
9 B 4h 15 B 4h 4.62 .
9 B 4h 16 B 4h 4.24 .
9 B 4h 17 B 4h 3.26 .
9 B 4h 18 B 4h 3.48 .
9 B 4h 19 B 4h 3.05 .
9 B 4h 20 B 4h 2.17 .
9 B 4h 21 B 4h 3.94 .
9 B 4h 22 B 4h 4.37 .
9 B 4h 23 B 4h 2.06 .
9 B 4h 24 B 4h 1.55 .
10 B 4h 11 B 4h 5.40 .
10 B 4h 12 B 4h 5.62 .
10 B 4h 13 B 4h 1.72 .
10 B 4h 14 B 4h 1.17 .
10 B 4h 15 B 4h 4.24 .
10 B 4h 16 B 4h 4.62 .
10 B 4h 17 B 4h 3.48 .
10 B 4h 18 B 4h 3.26 .
10 B 4h 19 B 4h 2.17 .
10 B 4h 20 B 4h 3.05 .
10 B 4h 21 B 4h 4.37 .
10 B 4h 22 B 4h 3.94 .
10 B 4h 23 B 4h 1.55 .
10 B 4h 24 B 4h 2.06 .
11 B 4h 12 B 4h 1.34 .
11 B 4h 13 B 4h 4.62 .
11 B 4h 14 B 4h 4.24 .
11 B 4h 15 B 4h 1.17 .
11 B 4h 16 B 4h 1.72 .
11 B 4h 17 B 4h 3.05 .
11 B 4h 18 B 4h 2.17 .
11 B 4h 19 B 4h 3.26 .
11 B 4h 20 B 4h 3.48 .
11 B 4h 21 B 4h 2.06 .
11 B 4h 22 B 4h 1.55 .
11 B 4h 23 B 4h 3.94 .
11 B 4h 24 B 4h 4.37 .
12 B 4h 13 B 4h 4.24 .
12 B 4h 14 B 4h 4.62 .
12 B 4h 15 B 4h 1.72 .
12 B 4h 16 B 4h 1.17 .
12 B 4h 17 B 4h 2.17 .
12 B 4h 18 B 4h 3.05 .
12 B 4h 19 B 4h 3.48 .
12 B 4h 20 B 4h 3.26 .
12 B 4h 21 B 4h 1.55 .
12 B 4h 22 B 4h 2.06 .
12 B 4h 23 B 4h 4.37 .
12 B 4h 24 B 4h 3.94 .
13 B 4h 14 B 4h 2.62 .
13 B 4h 15 B 4h 5.76 .
13 B 4h 16 B 4h 3.42 .
13 B 4h 17 B 4h 2.10 .
13 B 4h 18 B 4h 4.57 .
13 B 4h 19 B 4h 3.85 .
13 B 4h 20 B 4h 1.37 .
13 B 4h 21 B 4h 2.82 .
13 B 4h 22 B 4h 5.41 .
13 B 4h 23 B 4h 3.22 .
13 B 4h 24 B 4h 1.38 .
14 B 4h 15 B 4h 3.42 .
14 B 4h 16 B 4h 5.76 .
14 B 4h 17 B 4h 4.57 .
14 B 4h 18 B 4h 2.10 .
14 B 4h 19 B 4h 1.37 .
14 B 4h 20 B 4h 3.85 .
14 B 4h 21 B 4h 5.41 .
14 B 4h 22 B 4h 2.82 .
14 B 4h 23 B 4h 1.38 .
14 B 4h 24 B 4h 3.22 .
15 B 4h 16 B 4h 2.62 .
15 B 4h 17 B 4h 3.85 .
15 B 4h 18 B 4h 1.37 .
15 B 4h 19 B 4h 2.10 .
15 B 4h 20 B 4h 4.57 .
15 B 4h 21 B 4h 3.22 .
15 B 4h 22 B 4h 1.38 .
15 B 4h 23 B 4h 2.82 .
15 B 4h 24 B 4h 5.41 .
16 B 4h 17 B 4h 1.37 .
16 B 4h 18 B 4h 3.85 .
16 B 4h 19 B 4h 4.57 .
16 B 4h 20 B 4h 2.10 .
16 B 4h 21 B 4h 1.38 .
16 B 4h 22 B 4h 3.22 .
16 B 4h 23 B 4h 5.41 .
16 B 4h 24 B 4h 2.82 .
17 B 4h 18 B 4h 4.88 .
17 B 4h 19 B 4h 5.63 .
17 B 4h 20 B 4h 1.85 .
17 B 4h 21 B 4h 0.99 .
17 B 4h 22 B 4h 3.93 .
17 B 4h 23 B 4h 4.84 .
17 B 4h 24 B 4h 2.08 .
18 B 4h 19 B 4h 1.85 .
18 B 4h 20 B 4h 5.63 .
18 B 4h 21 B 4h 3.93 .
18 B 4h 22 B 4h 0.99 .
18 B 4h 23 B 4h 2.08 .
18 B 4h 24 B 4h 4.84 .
19 B 4h 20 B 4h 4.88 .
19 B 4h 21 B 4h 4.84 .
19 B 4h 22 B 4h 2.08 .
19 B 4h 23 B 4h 0.99 .
19 B 4h 24 B 4h 3.93 .
20 B 4h 21 B 4h 2.08 .
20 B 4h 22 B 4h 4.84 .
20 B 4h 23 B 4h 3.93 .
20 B 4h 24 B 4h 0.99 .
21 B 4h 22 B 4h 3.02 .
21 B 4h 23 B 4h 5.79 .
21 B 4h 24 B 4h 3.07 .
22 B 4h 23 B 4h 3.07 .
22 B 4h 24 B 4h 5.79 .
23 B 4h 24 B 4h 3.02 .
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-21081
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