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Mg2Mo3WS8

Alexandria ALEX

Alex-ID: agm005517876 · Space group: R3m (#160)

Basic Information

Formula
Mg2Mo3WS8
Alex-ID
agm005517876
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
274.63
ų
Cell a
7.1384
Å
Cell b
7.1385
Å
Cell c
7.1389
Å
α angle
63.04
°
β angle
63.05
°
γ angle
63.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Mo3WS8
Mg
2.00 · 14.3%
Mo
3.00 · 21.4%
S
8.00 · 57.1%
W
1.00 · 7.1%

Energy & Stability

Energy above hull
0.3126
eV/atom
Formation energy
-1.0383
eV/atom
Corrected total energy
-96.1914
eV
Raw total energy
-90.8837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1116
eV
DOS at Fermi level
2.2923
Total magnetisation
5.9437
μB

Additional Information

Prototype ID

AB2C3D8_5_spg160

Decomposition

MoS2 MgS W

Computed at

2023-06-11 03:06:29

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: agm005517876).

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 agm005517876
data_agm005517876
_cell_length_a     7.13839
_cell_length_b     7.13853
_cell_length_c     7.13887
_cell_angle_alpha  63.04241
_cell_angle_beta   63.05130
_cell_angle_gamma  63.04748
_cell_volume       274.62532
_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 0.88887 0.88883 0.88883 1.00000
  Mg2 Mg 0.13025 0.13043 0.13019 1.00000
  Mo1 Mo 0.50523 0.50524 0.01367 1.00000
  Mo2 Mo 0.01364 0.50523 0.50522 1.00000
  Mo3 Mo 0.50520 0.01356 0.50520 1.00000
  S1 S 0.74634 0.74631 0.74628 1.00000
  S2 S 0.24546 0.24533 0.73684 1.00000
  S3 S 0.24537 0.73698 0.24535 1.00000
  S4 S 0.73687 0.24536 0.24548 1.00000
  S5 S 0.72448 0.29687 0.72457 1.00000
  S6 S 0.29688 0.72438 0.72455 1.00000
  S7 S 0.26543 0.26555 0.26546 1.00000
  S8 S 0.72451 0.72444 0.29688 1.00000
  W1 W 0.47147 0.47150 0.47146 1.00000
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