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MoH3W3Se8

Alexandria ALEX

Alex-ID: agm073033962 · Space group: P3m1 (#156)

Basic Information

Formula
MoH3W3Se8
Alex-ID
agm073033962
Elements
4
Sites
15
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
279.03
ų
Cell a
3.3380
Å
Cell b
3.3380
Å
Cell c
28.9158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoH3W3Se8
Mo
1.00 · 6.7%
H
3.00 · 20.0%
W
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2605
eV/atom
Formation energy
-0.2113
eV/atom
Corrected total energy
-90.5042
eV
Raw total energy
-90.5042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_101_spg156

Decomposition

MoWSe4 H2 WSe2

Computed at

2024-10-29 13:17:22

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: agm073033962).

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 agm073033962
data_agm073033962
_cell_length_a     3.33803
_cell_length_b     3.33803
_cell_length_c     28.91579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       279.02766
_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
  Mo1 Mo 0.00000 0.00000 0.99903 1.00000
  H1 H 0.32639 0.16319 0.75340 1.00000
  H2 H 0.83681 0.16319 0.75340 1.00000
  H3 H 0.83681 0.67361 0.75340 1.00000
  W1 W 0.00000 0.00000 0.48293 1.00000
  W2 W 0.33333 0.66667 0.24153 1.00000
  W3 W 0.33333 0.66667 0.72565 1.00000
  Se1 Se 0.00000 0.00000 0.18355 1.00000
  Se2 Se 0.00000 0.00000 0.29947 1.00000
  Se3 Se 0.00000 0.00000 0.66556 1.00000
  Se4 Se 0.00000 0.00000 0.82563 1.00000
  Se5 Se 0.33333 0.66667 0.42495 1.00000
  Se6 Se 0.33333 0.66667 0.54087 1.00000
  Se7 Se 0.33333 0.66667 0.94140 1.00000
  Se8 Se 0.33333 0.66667 0.05671 1.00000
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