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MoSeBr

Alexandria ALEX

Alex-ID: agm005604587 · Space group: C2/m (#12)

Basic Information

Formula
MoSeBr
Alex-ID
agm005604587
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.52
ų
Cell a
3.4095
Å
Cell b
8.0654
Å
Cell c
8.0688
Å
α angle
44.54
°
β angle
77.80
°
γ angle
77.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoSeBr
Mo
2.00 · 33.3%
Se
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-0.5614
eV/atom
Corrected total energy
-35.3577
eV
Raw total energy
-35.3577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
2.0121
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC_11052_spg12

Decomposition

MoSe2 MoBr2

Computed at

2023-06-18 10:56:19.997303

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: agm005604587).

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 agm005604587
data_agm005604587
_cell_length_a     3.40951
_cell_length_b     8.06536
_cell_length_c     8.06881
_cell_angle_alpha  44.54062
_cell_angle_beta   77.80282
_cell_angle_gamma  77.79752
_cell_volume       151.52018
_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 0.25674 0.81627 0.67025 1.00000
  Mo2 Mo 0.74326 0.18373 0.32975 1.00000
  Se1 Se 0.87637 0.79806 0.44920 1.00000
  Se2 Se 0.12363 0.20194 0.55080 1.00000
  Br1 Br 0.35049 0.32776 0.97126 1.00000
  Br2 Br 0.64951 0.67224 0.02874 1.00000
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