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MoSe4Br

Alexandria ALEX

Alex-ID: agm002185488 · Space group: P-1 (#2)

Basic Information

Formula
MoSe4Br
Alex-ID
agm002185488
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
353.28
ų
Cell a
6.4456
Å
Cell b
8.3332
Å
Cell c
8.2940
Å
α angle
120.31
°
β angle
104.61
°
γ angle
97.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoSe4Br
Mo
2.00 · 16.7%
Se
8.00 · 66.7%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3995
eV/atom
Corrected total energy
-57.7268
eV
Raw total energy
-57.7268
eV

Electronic Structure

Indirect band gap
1.3785
eV
Direct band gap
1.5243
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_574_spg2

Decomposition

MoSe4Br

Computed at

2023-03-26 19:04:36.986479

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: agm002185488).

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 agm002185488
data_agm002185488
_cell_length_a     6.44563
_cell_length_b     8.33319
_cell_length_c     8.29401
_cell_angle_alpha  120.31270
_cell_angle_beta   104.61190
_cell_angle_gamma  97.77366
_cell_volume       353.28472
_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 0.77910 0.99994 0.00037 1.00000
  Mo2 Mo 0.22090 0.00006 0.99963 1.00000
  Se1 Se 0.87248 0.69242 0.77274 1.00000
  Se2 Se 0.02121 0.84971 0.14468 1.00000
  Se3 Se 0.97879 0.15029 0.85532 1.00000
  Se4 Se 0.54068 0.23482 0.99799 1.00000
  Se5 Se 0.60882 0.08948 0.28867 1.00000
  Se6 Se 0.39118 0.91052 0.71133 1.00000
  Se7 Se 0.12752 0.30758 0.22726 1.00000
  Se8 Se 0.45932 0.76518 0.00201 1.00000
  Br1 Br 0.73763 0.62800 0.39586 1.00000
  Br2 Br 0.26237 0.37200 0.60414 1.00000
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