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Mg(TaS2)4

Alexandria ALEX

Alex-ID: agm003671483 · Space group: F-43m (#216)

Basic Information

Formula
Mg(TaS2)4
Alex-ID
agm003671483
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
259.00
ų
Cell a
7.1549
Å
Cell b
7.1549
Å
Cell c
7.1549
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(TaS2)4
Mg
1.00 · 7.7%
Ta
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-1.4993
eV/atom
Corrected total energy
-101.5159
eV
Raw total energy
-96.2082
eV

Electronic Structure

Indirect band gap
0.3506
eV
Direct band gap
0.3506
eV
DOS at Fermi level
0.6613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_112_spg216

Decomposition

Mg(TaS2)4

Computed at

2022-04-20 22:11:29.728499

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: agm003671483).

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 agm003671483
data_agm003671483
_cell_length_a     7.15489
_cell_length_b     7.15489
_cell_length_c     7.15489
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       258.99669
_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 0.75000 0.75000 0.75000 1.00000
  Ta1 Ta 0.93066 0.35645 0.35645 1.00000
  Ta2 Ta 0.35645 0.93066 0.35645 1.00000
  Ta3 Ta 0.35645 0.35645 0.93066 1.00000
  Ta4 Ta 0.35645 0.35645 0.35645 1.00000
  S1 S 0.64310 0.11897 0.11897 1.00000
  S2 S 0.11897 0.64310 0.11897 1.00000
  S3 S 0.11897 0.11897 0.64310 1.00000
  S4 S 0.11897 0.11897 0.11897 1.00000
  S5 S 0.16358 0.61214 0.61214 1.00000
  S6 S 0.61214 0.16358 0.61214 1.00000
  S7 S 0.61214 0.61214 0.16358 1.00000
  S8 S 0.61214 0.61214 0.61214 1.00000
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