Material:

Ni(Mo3Se4)2

ID:

MMD-3267

Explore database:

Compounds with the same formula: Ni(Mo3Se4)2 (1 entry found)
Compounds with the same elements: Ni-Mo-Se (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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

Ni(Mo3Se4)2

The number of formula units per unit cell

1

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

15

Structure search

MP

Lattice parameters:

a (Å)

6.7737

b (Å)

6.7896

c (Å)

6.8282

α (deg.)

91.534

β (deg.)

90.388

γ (deg.)

93.153

Volume (Å3)

313.437

Density (g/cm3)

6.707

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-487.3 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: Ni(Mo3Se4)2

1 entry found

Compounds with the same elements: Ni-Mo-Se

2 entries found

Binary compounds in Ni-Mo system

3 entries found

Binary compounds in Ni-Se system

11 entries found

Binary compounds in Mo-Se 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 1a 0.840747 0.504745 0.938813 0.00 . .
2 Mo 1a 0.416635 0.230679 0.544419 -0.00 . .
3 Mo 1a 0.585755 0.762725 0.444611 0.00 . .
4 Mo 1a 0.235119 0.547680 0.421363 -0.00 . .
5 Mo 1a 0.771015 0.452019 0.571231 -0.00 . .
6 Mo 1a 0.544115 0.416936 0.227688 -0.00 . .
7 Mo 1a 0.456271 0.582006 0.774296 -0.00 . .
8 Se 1a 0.382482 0.741863 0.129320 0.00 . .
9 Se 1a 0.606062 0.250112 0.874611 0.00 . .
10 Se 1a 0.118840 0.379496 0.746263 0.00 . .
11 Se 1a 0.886389 0.629840 0.260314 0.00 . .
12 Se 1a 0.217540 0.216036 0.227332 0.00 . .
13 Se 1a 0.780663 0.795410 0.776063 0.00 . .
14 Se 1a 0.736147 0.130922 0.371356 0.00 . .
15 Se 1a 0.263920 0.866731 0.629117 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 1a 2 Mo 1a 4.24 .
1 Ni 1a 3 Mo 1a 4.24 .
1 Ni 1a 4 Mo 1a 4.22 .
1 Ni 1a 5 Mo 1a 2.56 .
1 Ni 1a 6 Mo 1a 2.88 .
1 Ni 1a 7 Mo 1a 2.91 .
1 Ni 1a 8 Se 1a 3.80 .
1 Ni 1a 9 Se 1a 2.31 .
1 Ni 1a 10 Se 1a 2.48 .
1 Ni 1a 11 Se 1a 2.34 .
1 Ni 1a 12 Se 1a 3.86 .
1 Ni 1a 13 Se 1a 2.34 .
1 Ni 1a 14 Se 1a 3.99 .
1 Ni 1a 15 Se 1a 4.28 .
2 Mo 1a 3 Mo 1a 3.49 .
2 Mo 1a 4 Mo 1a 2.69 .
2 Mo 1a 5 Mo 1a 2.76 .
2 Mo 1a 6 Mo 1a 2.66 .
2 Mo 1a 7 Mo 1a 2.82 .
2 Mo 1a 8 Se 1a 4.30 .
2 Mo 1a 9 Se 1a 2.58 .
2 Mo 1a 10 Se 1a 2.68 .
2 Mo 1a 11 Se 1a 4.54 .
2 Mo 1a 12 Se 1a 2.54 .
2 Mo 1a 13 Se 1a 4.28 .
2 Mo 1a 14 Se 1a 2.59 .
2 Mo 1a 15 Se 1a 2.70 .
3 Mo 1a 4 Mo 1a 2.72 .
3 Mo 1a 5 Mo 1a 2.67 .
3 Mo 1a 6 Mo 1a 2.74 .
3 Mo 1a 7 Mo 1a 2.72 .
3 Mo 1a 8 Se 1a 2.54 .
3 Mo 1a 9 Se 1a 4.36 .
3 Mo 1a 10 Se 1a 4.53 .
3 Mo 1a 11 Se 1a 2.59 .
3 Mo 1a 12 Se 1a 4.35 .
3 Mo 1a 13 Se 1a 2.61 .
3 Mo 1a 14 Se 1a 2.71 .
3 Mo 1a 15 Se 1a 2.65 .
4 Mo 1a 5 Mo 1a 3.35 .
4 Mo 1a 6 Mo 1a 2.66 .
4 Mo 1a 7 Mo 1a 2.83 .
4 Mo 1a 8 Se 1a 2.60 .
4 Mo 1a 9 Se 1a 4.56 .
4 Mo 1a 10 Se 1a 2.63 .
4 Mo 1a 11 Se 1a 2.69 .
4 Mo 1a 12 Se 1a 2.58 .
4 Mo 1a 13 Se 1a 4.32 .
4 Mo 1a 14 Se 1a 4.29 .
4 Mo 1a 15 Se 1a 2.56 .
5 Mo 1a 6 Mo 1a 2.79 .
5 Mo 1a 7 Mo 1a 2.73 .
5 Mo 1a 8 Se 1a 4.55 .
5 Mo 1a 9 Se 1a 2.73 .
5 Mo 1a 10 Se 1a 2.71 .
5 Mo 1a 11 Se 1a 2.58 .
5 Mo 1a 12 Se 1a 4.20 .
5 Mo 1a 13 Se 1a 2.68 .
5 Mo 1a 14 Se 1a 2.54 .
5 Mo 1a 15 Se 1a 4.26 .
6 Mo 1a 7 Mo 1a 3.38 .
6 Mo 1a 8 Se 1a 2.62 .
6 Mo 1a 9 Se 1a 2.68 .
6 Mo 1a 10 Se 1a 4.35 .
6 Mo 1a 11 Se 1a 2.67 .
6 Mo 1a 12 Se 1a 2.53 .
6 Mo 1a 13 Se 1a 4.33 .
6 Mo 1a 14 Se 1a 2.61 .
6 Mo 1a 15 Se 1a 4.55 .
7 Mo 1a 8 Se 1a 2.69 .
7 Mo 1a 9 Se 1a 2.63 .
7 Mo 1a 10 Se 1a 2.60 .
7 Mo 1a 11 Se 1a 4.39 .
7 Mo 1a 12 Se 1a 4.29 .
7 Mo 1a 13 Se 1a 2.56 .
7 Mo 1a 14 Se 1a 4.56 .
7 Mo 1a 15 Se 1a 2.60 .
8 Se 1a 9 Se 1a 4.09 .
8 Se 1a 10 Se 1a 3.90 .
8 Se 1a 11 Se 1a 3.53 .
8 Se 1a 12 Se 1a 3.51 .
8 Se 1a 13 Se 1a 3.64 .
8 Se 1a 14 Se 1a 3.80 .
8 Se 1a 15 Se 1a 3.60 .
9 Se 1a 10 Se 1a 3.57 .
9 Se 1a 11 Se 1a 4.03 .
9 Se 1a 12 Se 1a 3.58 .
9 Se 1a 13 Se 1a 3.42 .
9 Se 1a 14 Se 1a 3.62 .
9 Se 1a 15 Se 1a 3.74 .
10 Se 1a 11 Se 1a 4.11 .
10 Se 1a 12 Se 1a 3.57 .
10 Se 1a 13 Se 1a 3.74 .
10 Se 1a 14 Se 1a 3.91 .
10 Se 1a 15 Se 1a 3.51 .
11 Se 1a 12 Se 1a 3.69 .
11 Se 1a 13 Se 1a 3.60 .
11 Se 1a 14 Se 1a 3.59 .
11 Se 1a 15 Se 1a 3.84 .
12 Se 1a 13 Se 1a 4.99 .
12 Se 1a 14 Se 1a 3.44 .
12 Se 1a 15 Se 1a 3.70 .
13 Se 1a 14 Se 1a 3.65 .
13 Se 1a 15 Se 1a 3.44 .
14 Se 1a 15 Se 1a 4.02 .
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-1220110
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