Material:

NiMo3S4

ID:

MMD-3474

Explore database:

Compounds with the same formula: NiMo3S4 (1 entry found)
Compounds with the same elements: Ni-Mo-S (1 entry 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

NiMo3S4

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

8

Structure search

MP

Lattice parameters:

a (Å)

6.4167

b (Å)

6.5691

c (Å)

6.5898

α (deg.)

98.210

β (deg.)

97.016

γ (deg.)

91.398

Volume (Å3)

272.622

Density (g/cm3)

5.784

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-598.1 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: NiMo3S4

1 entry found

Compounds with the same elements: Ni-Mo-S

1 entry found

Binary compounds in Ni-Mo system

3 entries found

Binary compounds in Ni-S system

25 entries found

Binary compounds in Mo-S system

No 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 0.165246 0.908474 0.943213 0.00 . .
2 Ni 2i 0.834754 0.091526 0.056787 0.00 . .
3 Mo 2i 0.458022 0.603287 0.793177 -0.00 . .
4 Mo 2i 0.780553 0.456266 0.590267 0.00 . .
5 Mo 2i 0.407811 0.212825 0.535454 -0.00 . .
6 Mo 2i 0.592189 0.787175 0.464546 -0.00 . .
7 Mo 2i 0.219447 0.543734 0.409733 0.00 . .
8 Mo 2i 0.541978 0.396713 0.206823 -0.00 . .
9 S 2i 0.641849 0.280877 0.855632 0.00 . .
10 S 2i 0.142940 0.386191 0.718386 0.00 . .
11 S 2i 0.802837 0.811554 0.806846 0.00 . .
12 S 2i 0.269577 0.877091 0.630200 0.00 . .
13 S 2i 0.730423 0.122909 0.369800 0.00 . .
14 S 2i 0.197163 0.188446 0.193154 0.00 . .
15 S 2i 0.857060 0.613809 0.281614 0.00 . .
16 S 2i 0.358151 0.719123 0.144368 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 2.60 .
1 Ni 2i 3 Mo 2i 2.93 .
1 Ni 2i 4 Mo 2i 4.07 .
1 Ni 2i 5 Mo 2i 4.01 .
1 Ni 2i 6 Mo 2i 4.30 .
1 Ni 2i 7 Mo 2i 4.02 .
1 Ni 2i 8 Mo 2i 4.02 .
1 Ni 2i 9 S 2i 4.02 .
1 Ni 2i 10 S 2i 3.53 .
1 Ni 2i 11 S 2i 2.42 .
1 Ni 2i 12 S 2i 2.23 .
1 Ni 2i 13 S 2i 4.32 .
1 Ni 2i 14 S 2i 2.27 .
1 Ni 2i 15 S 2i 3.84 .
1 Ni 2i 16 S 2i 2.23 .
2 Ni 2i 3 Mo 2i 4.02 .
2 Ni 2i 4 Mo 2i 4.02 .
2 Ni 2i 5 Mo 2i 4.30 .
2 Ni 2i 6 Mo 2i 4.01 .
2 Ni 2i 7 Mo 2i 4.07 .
2 Ni 2i 8 Mo 2i 2.93 .
2 Ni 2i 9 S 2i 2.23 .
2 Ni 2i 10 S 2i 3.84 .
2 Ni 2i 11 S 2i 2.27 .
2 Ni 2i 12 S 2i 4.32 .
2 Ni 2i 13 S 2i 2.23 .
2 Ni 2i 14 S 2i 2.42 .
2 Ni 2i 15 S 2i 3.53 .
2 Ni 2i 16 S 2i 4.02 .
3 Mo 2i 4 Mo 2i 2.72 .
3 Mo 2i 5 Mo 2i 2.85 .
3 Mo 2i 6 Mo 2i 2.84 .
3 Mo 2i 7 Mo 2i 2.76 .
3 Mo 2i 8 Mo 2i 3.21 .
3 Mo 2i 9 S 2i 2.51 .
3 Mo 2i 10 S 2i 2.40 .
3 Mo 2i 11 S 2i 2.56 .
3 Mo 2i 12 S 2i 2.49 .
3 Mo 2i 13 S 2i 4.44 .
3 Mo 2i 14 S 2i 4.48 .
3 Mo 2i 15 S 2i 3.85 .
3 Mo 2i 16 S 2i 2.50 .
4 Mo 2i 5 Mo 2i 2.80 .
4 Mo 2i 6 Mo 2i 2.70 .
4 Mo 2i 7 Mo 2i 3.26 .
4 Mo 2i 8 Mo 2i 2.76 .
4 Mo 2i 9 S 2i 2.47 .
4 Mo 2i 10 S 2i 2.45 .
4 Mo 2i 11 S 2i 2.55 .
4 Mo 2i 12 S 2i 4.09 .
4 Mo 2i 13 S 2i 2.44 .
4 Mo 2i 14 S 2i 4.21 .
4 Mo 2i 15 S 2i 2.50 .
4 Mo 2i 16 S 2i 4.32 .
5 Mo 2i 6 Mo 2i 3.06 .
5 Mo 2i 7 Mo 2i 2.70 .
5 Mo 2i 8 Mo 2i 2.84 .
5 Mo 2i 9 S 2i 2.41 .
5 Mo 2i 10 S 2i 2.42 .
5 Mo 2i 11 S 2i 4.14 .
5 Mo 2i 12 S 2i 2.54 .
5 Mo 2i 13 S 2i 2.50 .
5 Mo 2i 14 S 2i 2.47 .
5 Mo 2i 15 S 2i 4.48 .
5 Mo 2i 16 S 2i 3.82 .
6 Mo 2i 7 Mo 2i 2.80 .
6 Mo 2i 8 Mo 2i 2.85 .
6 Mo 2i 9 S 2i 3.82 .
6 Mo 2i 10 S 2i 4.48 .
6 Mo 2i 11 S 2i 2.47 .
6 Mo 2i 12 S 2i 2.50 .
6 Mo 2i 13 S 2i 2.54 .
6 Mo 2i 14 S 2i 4.14 .
6 Mo 2i 15 S 2i 2.42 .
6 Mo 2i 16 S 2i 2.41 .
7 Mo 2i 8 Mo 2i 2.72 .
7 Mo 2i 9 S 2i 4.32 .
7 Mo 2i 10 S 2i 2.50 .
7 Mo 2i 11 S 2i 4.21 .
7 Mo 2i 12 S 2i 2.44 .
7 Mo 2i 13 S 2i 4.09 .
7 Mo 2i 14 S 2i 2.55 .
7 Mo 2i 15 S 2i 2.45 .
7 Mo 2i 16 S 2i 2.47 .
8 Mo 2i 9 S 2i 2.50 .
8 Mo 2i 10 S 2i 3.85 .
8 Mo 2i 11 S 2i 4.48 .
8 Mo 2i 12 S 2i 4.44 .
8 Mo 2i 13 S 2i 2.49 .
8 Mo 2i 14 S 2i 2.56 .
8 Mo 2i 15 S 2i 2.40 .
8 Mo 2i 16 S 2i 2.51 .
9 S 2i 10 S 2i 3.34 .
9 S 2i 11 S 2i 3.26 .
9 S 2i 12 S 2i 3.56 .
9 S 2i 13 S 2i 3.34 .
9 S 2i 14 S 2i 3.91 .
9 S 2i 15 S 2i 3.42 .
9 S 2i 16 S 2i 3.84 .
10 S 2i 11 S 2i 3.61 .
10 S 2i 12 S 2i 3.45 .
10 S 2i 13 S 2i 3.53 .
10 S 2i 14 S 2i 3.54 .
10 S 2i 15 S 2i 3.74 .
10 S 2i 16 S 2i 3.42 .
11 S 2i 12 S 2i 3.38 .
11 S 2i 13 S 2i 3.75 .
11 S 2i 14 S 2i 3.92 .
11 S 2i 15 S 2i 3.54 .
11 S 2i 16 S 2i 3.91 .
12 S 2i 13 S 2i 4.01 .
12 S 2i 14 S 2i 3.75 .
12 S 2i 15 S 2i 3.53 .
12 S 2i 16 S 2i 3.34 .
13 S 2i 14 S 2i 3.38 .
13 S 2i 15 S 2i 3.45 .
13 S 2i 16 S 2i 3.56 .
14 S 2i 15 S 2i 3.61 .
14 S 2i 16 S 2i 3.26 .
15 S 2i 16 S 2i 3.34 .
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-685980
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