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BiMoSe2

Alexandria ALEX

Alex-ID: agm005803434 · Space group: C2/c (#15)

Basic Information

Formula
BiMoSe2
Alex-ID
agm005803434
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
196.79
ų
Cell a
3.3514
Å
Cell b
5.8032
Å
Cell c
10.2963
Å
α angle
84.91
°
β angle
80.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiMoSe2
Bi
2.00 · 25.0%
Mo
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2746
eV/atom
Formation energy
-0.2344
eV/atom
Corrected total energy
-45.2614
eV
Raw total energy
-45.2614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
3.0987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1139_spg15

Decomposition

MoSe2 Bi

Computed at

2023-07-14 17:53:44.307382

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: agm005803434).

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 agm005803434
data_agm005803434
_cell_length_a     3.35141
_cell_length_b     5.80316
_cell_length_c     10.29635
_cell_angle_alpha  84.91264
_cell_angle_beta   80.65152
_cell_angle_gamma  90.00004
_cell_volume       196.79229
_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
  Bi1 Bi 0.22403 0.92084 0.80197 1.00000
  Bi2 Bi 0.85086 0.42084 0.80197 1.00000
  Mo1 Mo 0.03744 0.17075 0.30197 1.00000
  Mo2 Mo 0.53744 0.67075 0.30197 1.00000
  Se1 Se 0.62081 0.36370 0.13453 1.00000
  Se2 Se 0.95374 0.47780 0.46940 1.00000
  Se3 Se 0.45408 0.97780 0.46940 1.00000
  Se4 Se 0.12115 0.86370 0.13453 1.00000
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