Material:

Ni9S10

ID:

MMD-1627

Explore database:

Compounds with the same formula: Ni9S10 (1 entry found)
Compounds with the same elements: Ni-S (25 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Ni9S10

The number of formula units per unit cell

1

The total number of atoms per unit cell

19

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

5.9488

b (Å)

6.1386

c (Å)

7.7925

α (deg.)

100.301

β (deg.)

111.145

γ (deg.)

90.936

Volume (Å3)

260.111

Density (g/cm3)

5.419

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-288.1 meV/atom

Formation energy above hull

92.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ni9S10

1 entry found

Compounds with the same elements: Ni-S

25 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 Ni 2i 0.086724 0.720860 0.688259 0.00 . .
2 Ni 2i 0.186443 0.396955 0.886177 -0.00 . .
3 Ni 2i 0.402900 0.811321 0.312967 -0.00 . .
4 Ni 2i 0.597100 0.188679 0.687033 -0.00 . .
5 Ni 2i 0.500000 0.500000 0.500000 0.00 . .
6 Ni 2i 0.684114 0.896146 0.900738 0.00 . .
7 Ni 1h 0.813557 0.603045 0.113823 -0.00 . .
8 Ni 2i 0.913276 0.279140 0.311741 0.00 . .
9 Ni 2i 0.315886 0.103854 0.099262 0.00 . .
10 S 2i 0.476716 0.546897 0.801311 0.00 . .
11 S 2i 0.710885 0.847589 0.608545 0.00 . .
12 S 2i 0.877093 0.364164 0.596803 0.00 . .
13 S 2i 0.313296 0.052062 0.797754 -0.00 . .
14 S 2i 0.122907 0.635836 0.403197 0.00 . .
15 S 2i 0.082011 0.751911 0.996803 -0.00 . .
16 S 2i 0.289115 0.152411 0.391455 0.00 . .
17 S 2i 0.523284 0.453103 0.198689 0.00 . .
18 S 2i 0.686704 0.947938 0.202246 -0.00 . .
19 S 2i 0.917989 0.248089 0.003197 -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 Ni 2i 2 Ni 2i 2.68 .
1 Ni 2i 3 Ni 2i 4.11 .
1 Ni 2i 4 Ni 2i 4.12 .
1 Ni 2i 5 Ni 2i 3.41 .
1 Ni 2i 6 Ni 2i 3.39 .
1 Ni 2i 7 Ni 1h 4.09 .
1 Ni 2i 8 Ni 2i 3.45 .
1 Ni 2i 9 Ni 2i 3.42 .
1 Ni 2i 10 S 2i 2.50 .
1 Ni 2i 11 S 2i 2.28 .
1 Ni 2i 12 S 2i 2.36 .
1 Ni 2i 13 S 2i 2.27 .
1 Ni 2i 14 S 2i 2.28 .
1 Ni 2i 15 S 2i 2.39 .
1 Ni 2i 16 S 2i 4.23 .
1 Ni 2i 17 S 2i 4.10 .
1 Ni 2i 18 S 2i 4.18 .
1 Ni 2i 19 S 2i 4.07 .
2 Ni 2i 3 Ni 2i 3.60 .
2 Ni 2i 4 Ni 2i 3.40 .
2 Ni 2i 5 Ni 2i 4.20 .
2 Ni 2i 6 Ni 2i 4.18 .
2 Ni 2i 7 Ni 1h 3.43 .
2 Ni 2i 8 Ni 2i 4.09 .
2 Ni 2i 9 Ni 2i 2.60 .
2 Ni 2i 10 S 2i 2.29 .
2 Ni 2i 11 S 2i 4.09 .
2 Ni 2i 12 S 2i 2.31 .
2 Ni 2i 13 S 2i 2.33 .
2 Ni 2i 14 S 2i 4.17 .
2 Ni 2i 15 S 2i 2.37 .
2 Ni 2i 16 S 2i 4.14 .
2 Ni 2i 17 S 2i 2.49 .
2 Ni 2i 18 S 2i 4.21 .
2 Ni 2i 19 S 2i 2.35 .
3 Ni 2i 4 Ni 2i 3.20 .
3 Ni 2i 5 Ni 2i 2.56 .
3 Ni 2i 6 Ni 2i 4.20 .
3 Ni 2i 7 Ni 1h 3.40 .
3 Ni 2i 8 Ni 2i 4.12 .
3 Ni 2i 9 Ni 2i 2.60 .
3 Ni 2i 10 S 2i 4.21 .
3 Ni 2i 11 S 2i 2.34 .
3 Ni 2i 12 S 2i 4.11 .
3 Ni 2i 13 S 2i 4.03 .
3 Ni 2i 14 S 2i 2.34 .
3 Ni 2i 15 S 2i 2.47 .
3 Ni 2i 16 S 2i 2.26 .
3 Ni 2i 17 S 2i 2.44 .
3 Ni 2i 18 S 2i 2.36 .
3 Ni 2i 19 S 2i 4.22 .
4 Ni 2i 5 Ni 2i 2.56 .
4 Ni 2i 6 Ni 2i 2.60 .
4 Ni 2i 7 Ni 1h 3.60 .
4 Ni 2i 8 Ni 2i 4.11 .
4 Ni 2i 9 Ni 2i 4.20 .
4 Ni 2i 10 S 2i 2.44 .
4 Ni 2i 11 S 2i 2.26 .
4 Ni 2i 12 S 2i 2.34 .
4 Ni 2i 13 S 2i 2.36 .
4 Ni 2i 14 S 2i 4.11 .
4 Ni 2i 15 S 2i 4.22 .
4 Ni 2i 16 S 2i 2.34 .
4 Ni 2i 17 S 2i 4.21 .
4 Ni 2i 18 S 2i 4.03 .
4 Ni 2i 19 S 2i 2.47 .
5 Ni 2i 6 Ni 2i 3.41 .
5 Ni 2i 7 Ni 1h 4.20 .
5 Ni 2i 8 Ni 2i 3.41 .
5 Ni 2i 9 Ni 2i 3.41 .
5 Ni 2i 10 S 2i 2.37 .
5 Ni 2i 11 S 2i 2.31 .
5 Ni 2i 12 S 2i 2.32 .
5 Ni 2i 13 S 2i 4.16 .
5 Ni 2i 14 S 2i 2.32 .
5 Ni 2i 15 S 2i 4.17 .
5 Ni 2i 16 S 2i 2.31 .
5 Ni 2i 17 S 2i 2.37 .
5 Ni 2i 18 S 2i 4.16 .
5 Ni 2i 19 S 2i 4.17 .
6 Ni 2i 7 Ni 1h 2.60 .
6 Ni 2i 8 Ni 2i 3.42 .
6 Ni 2i 9 Ni 2i 3.26 .
6 Ni 2i 10 S 2i 2.31 .
6 Ni 2i 11 S 2i 2.31 .
6 Ni 2i 12 S 2i 4.11 .
6 Ni 2i 13 S 2i 2.34 .
6 Ni 2i 14 S 2i 4.12 .
6 Ni 2i 15 S 2i 2.44 .
6 Ni 2i 16 S 2i 4.22 .
6 Ni 2i 17 S 2i 4.11 .
6 Ni 2i 18 S 2i 2.31 .
6 Ni 2i 19 S 2i 2.39 .
7 Ni 1h 8 Ni 2i 2.68 .
7 Ni 1h 9 Ni 2i 4.18 .
7 Ni 1h 10 S 2i 2.49 .
7 Ni 1h 11 S 2i 4.14 .
7 Ni 1h 12 S 2i 4.17 .
7 Ni 1h 13 S 2i 4.21 .
7 Ni 1h 14 S 2i 2.31 .
7 Ni 1h 15 S 2i 2.35 .
7 Ni 1h 16 S 2i 4.09 .
7 Ni 1h 17 S 2i 2.29 .
7 Ni 1h 18 S 2i 2.33 .
7 Ni 1h 19 S 2i 2.37 .
8 Ni 2i 9 Ni 2i 3.39 .
8 Ni 2i 10 S 2i 4.10 .
8 Ni 2i 11 S 2i 4.23 .
8 Ni 2i 12 S 2i 2.28 .
8 Ni 2i 13 S 2i 4.18 .
8 Ni 2i 14 S 2i 2.36 .
8 Ni 2i 15 S 2i 4.07 .
8 Ni 2i 16 S 2i 2.28 .
8 Ni 2i 17 S 2i 2.50 .
8 Ni 2i 18 S 2i 2.27 .
8 Ni 2i 19 S 2i 2.39 .
9 Ni 2i 10 S 2i 4.11 .
9 Ni 2i 11 S 2i 4.22 .
9 Ni 2i 12 S 2i 4.12 .
9 Ni 2i 13 S 2i 2.31 .
9 Ni 2i 14 S 2i 4.11 .
9 Ni 2i 15 S 2i 2.39 .
9 Ni 2i 16 S 2i 2.31 .
9 Ni 2i 17 S 2i 2.31 .
9 Ni 2i 18 S 2i 2.34 .
9 Ni 2i 19 S 2i 2.44 .
10 S 2i 11 S 2i 3.17 .
10 S 2i 12 S 2i 3.41 .
10 S 2i 13 S 2i 3.17 .
10 S 2i 14 S 2i 3.21 .
10 S 2i 15 S 2i 3.38 .
10 S 2i 16 S 2i 3.45 .
10 S 2i 17 S 2i 3.17 .
10 S 2i 18 S 2i 3.42 .
10 S 2i 19 S 2i 3.31 .
11 S 2i 12 S 2i 3.14 .
11 S 2i 13 S 2i 3.36 .
11 S 2i 14 S 2i 3.40 .
11 S 2i 15 S 2i 3.20 .
11 S 2i 16 S 2i 3.30 .
11 S 2i 17 S 2i 3.45 .
11 S 2i 18 S 2i 3.29 .
11 S 2i 19 S 2i 3.39 .
12 S 2i 13 S 2i 3.34 .
12 S 2i 14 S 2i 3.10 .
12 S 2i 15 S 2i 3.37 .
12 S 2i 16 S 2i 3.40 .
12 S 2i 17 S 2i 3.21 .
12 S 2i 18 S 2i 3.44 .
12 S 2i 19 S 2i 3.29 .
13 S 2i 14 S 2i 3.44 .
13 S 2i 15 S 2i 3.19 .
13 S 2i 16 S 2i 3.29 .
13 S 2i 17 S 2i 3.42 .
13 S 2i 18 S 2i 3.32 .
13 S 2i 19 S 2i 3.41 .
14 S 2i 15 S 2i 3.29 .
14 S 2i 16 S 2i 3.14 .
14 S 2i 17 S 2i 3.41 .
14 S 2i 18 S 2i 3.34 .
14 S 2i 19 S 2i 3.37 .
15 S 2i 16 S 2i 3.39 .
15 S 2i 17 S 2i 3.31 .
15 S 2i 18 S 2i 3.41 .
15 S 2i 19 S 2i 3.21 .
16 S 2i 17 S 2i 3.17 .
16 S 2i 18 S 2i 3.36 .
16 S 2i 19 S 2i 3.20 .
17 S 2i 18 S 2i 3.17 .
17 S 2i 19 S 2i 3.38 .
18 S 2i 19 S 2i 3.19 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-767469
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: