Material:

Nb2FeS4

ID:

MMD-2229

Explore database:

Compounds with the same formula: Nb2FeS4 (2 entries found)
Compounds with the same elements: Nb-Fe-S (5 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

trigonal

Space group number

164

Hermann-Mauguin

P-3m1

Hall

-P 3 2"

Point group

-3m

Structure data:

Normalized formula

Nb2FeS4

The number of formula units per unit cell

1

The total number of atoms per unit cell

7

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.3450

b (Å)

3.3450

c (Å)

11.8286

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

114.622

Density (g/cm3)

5.359

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-907.2 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: Nb2FeS4

2 entries found

Compounds with the same elements: Nb-Fe-S

5 entries found

Binary compounds in Nb-Fe system

11 entries found

Binary compounds in Nb-S system

No entries found

Binary compounds in Fe-S system

45 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 Nb 2c 0.000000 0.000000 0.256546 0.00 . .
2 Nb 2c 0.000000 0.000000 0.743454 0.00 . .
3 Fe 1b 0.000000 0.000000 0.500000 -0.00 . .
4 S 2d 0.333333 0.666667 0.876123 -0.00 . .
5 S 2d 0.666667 0.333333 0.123877 -0.00 . .
6 S 2d 0.666667 0.333333 0.395518 0.00 . .
7 S 2d 0.333333 0.666667 0.604482 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 Nb 2c 2 Nb 2c 5.76 .
1 Nb 2c 3 Fe 1b 2.88 .
1 Nb 2c 4 S 2d 4.90 .
1 Nb 2c 5 S 2d 2.49 .
1 Nb 2c 6 S 2d 2.54 .
1 Nb 2c 7 S 2d 4.55 .
2 Nb 2c 3 Fe 1b 2.88 .
2 Nb 2c 4 S 2d 2.49 .
2 Nb 2c 5 S 2d 4.90 .
2 Nb 2c 6 S 2d 4.55 .
2 Nb 2c 7 S 2d 2.54 .
3 Fe 1b 4 S 2d 4.85 .
3 Fe 1b 5 S 2d 4.85 .
3 Fe 1b 6 S 2d 2.29 .
3 Fe 1b 7 S 2d 2.29 .
4 S 2d 5 S 2d 3.51 .
4 S 2d 6 S 2d 6.00 .
4 S 2d 7 S 2d 3.21 .
5 S 2d 6 S 2d 3.21 .
5 S 2d 7 S 2d 6.00 .
6 S 2d 7 S 2d 3.14 .
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-1220734
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: