Navigation

HEAS Data Platform · Materials Science Database

Mg2V3NiS8

Alexandria ALEX

Alex-ID: agm005226731 · Space group: R-3m (#166)

Basic Information

Formula
Mg2V3NiS8
Alex-ID
agm005226731
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
261.67
ų
Cell a
7.2444
Å
Cell b
7.2444
Å
Cell c
7.2444
Å
α angle
58.83
°
β angle
58.83
°
γ angle
58.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2V3NiS8
Mg
2.00 · 14.3%
V
3.00 · 21.4%
Ni
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
-1.2348
eV/atom
Corrected total energy
-86.6352
eV
Raw total energy
-81.3275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
11.6660
Total magnetisation
5.0193
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

V5S8 Ni3S4 VNi3S4 MgS

Computed at

2023-05-06 16:59:00.054955

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226731).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005226731
data_agm005226731
_cell_length_a     7.24435
_cell_length_b     7.24435
_cell_length_c     7.24435
_cell_angle_alpha  58.83331
_cell_angle_beta   58.83331
_cell_angle_gamma  58.83331
_cell_volume       261.67250
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.12453 0.12453 0.12453 1.00000
  Mg2 Mg 0.87547 0.87547 0.87547 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  S1 S 0.26049 0.26049 0.26049 1.00000
  S2 S 0.29078 0.73247 0.73247 1.00000
  S3 S 0.73247 0.73247 0.29078 1.00000
  S4 S 0.73247 0.29078 0.73247 1.00000
  S5 S 0.26753 0.26753 0.70922 1.00000
  S6 S 0.26753 0.70922 0.26753 1.00000
  S7 S 0.73951 0.73951 0.73951 1.00000
  S8 S 0.70922 0.26753 0.26753 1.00000
Get direct link