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MoSe

Alexandria ALEX

Alex-ID: agm005508761 · Space group: P-3m1 (#164)

Basic Information

Formula
MoSe
Alex-ID
agm005508761
Elements
2
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
234.60
ų
Cell a
4.3805
Å
Cell b
4.3805
Å
Cell c
14.1170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoSe
Mo
6.00 · 50.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.6217
eV/atom
Formation energy
0.1128
eV/atom
Corrected total energy
-84.5769
eV
Raw total energy
-84.5769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0556
eV
DOS at Fermi level
7.1834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1809_spg164

Decomposition

MoSe2 Mo

Computed at

2023-05-01 00:18:18

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: agm005508761).

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 agm005508761
data_agm005508761
_cell_length_a     4.38053
_cell_length_b     4.38053
_cell_length_c     14.11698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       234.59863
_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 0.20078 1.00000
  Mo2 Mo 0.00000 0.00000 0.79922 1.00000
  Mo3 Mo 0.33333 0.66667 0.47204 1.00000
  Mo4 Mo 0.33333 0.66667 0.29438 1.00000
  Mo5 Mo 0.66667 0.33333 0.70562 1.00000
  Mo6 Mo 0.66667 0.33333 0.52796 1.00000
  Se1 Se 0.00000 0.00000 0.38877 1.00000
  Se2 Se 0.00000 0.00000 0.61123 1.00000
  Se3 Se 0.33333 0.66667 0.75945 1.00000
  Se4 Se 0.33333 0.66667 0.10598 1.00000
  Se5 Se 0.66667 0.33333 0.89402 1.00000
  Se6 Se 0.66667 0.33333 0.24055 1.00000
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