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Mg2Ni3WS8

Alexandria ALEX

Alex-ID: agm005232901 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mg2Ni3WS8
Alex-ID
agm005232901
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
255.14
ų
Cell a
7.1619
Å
Cell b
7.1619
Å
Cell c
7.1619
Å
α angle
59.22
°
β angle
59.22
°
γ angle
59.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ni3WS8
Mg
2.00 · 14.3%
Ni
3.00 · 21.4%
W
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2702
eV/atom
Formation energy
-0.8795
eV/atom
Corrected total energy
-78.8260
eV
Raw total energy
-73.5183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
11.6875
Total magnetisation
2.1202
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

Ni3S4 MgS WS2

Computed at

2023-05-06 17:06:29.848049

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: agm005232901).

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 agm005232901
data_agm005232901
_cell_length_a     7.16193
_cell_length_b     7.16193
_cell_length_c     7.16193
_cell_angle_alpha  59.21858
_cell_angle_beta   59.21858
_cell_angle_gamma  59.21858
_cell_volume       255.13702
_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 0.86620 0.86620 0.86620 1.00000
  Mg2 Mg 0.13380 0.13380 0.13380 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000
  S1 S 0.28737 0.73840 0.73840 1.00000
  S2 S 0.26160 0.71263 0.26160 1.00000
  S3 S 0.27215 0.27215 0.27215 1.00000
  S4 S 0.26160 0.26160 0.71263 1.00000
  S5 S 0.72785 0.72785 0.72785 1.00000
  S6 S 0.73840 0.73840 0.28737 1.00000
  S7 S 0.71263 0.26160 0.26160 1.00000
  S8 S 0.73840 0.28737 0.73840 1.00000
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