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Mo3Br7Cl

Alexandria ALEX

Alex-ID: agm005990122 · Space group: Cm (#8)

Basic Information

Formula
Mo3Br7Cl
Alex-ID
agm005990122
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
308.40
ų
Cell a
7.0183
Å
Cell b
7.0218
Å
Cell c
8.0344
Å
α angle
78.64
°
β angle
64.10
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3Br7Cl
Mo
3.00 · 27.3%
Br
7.00 · 63.6%
Cl
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1530
eV/atom
Formation energy
-0.5321
eV/atom
Corrected total energy
-51.3109
eV
Raw total energy
-51.3109
eV

Electronic Structure

Indirect band gap
0.0759
eV
Direct band gap
0.1341
eV
DOS at Fermi level
3.4432
Total magnetisation
1.9792
μB

Additional Information

Prototype ID

AB3C7_240_spg8

Decomposition

MoBr4 Mo(BrCl)2 MoBr2

Computed at

2023-08-11 21:05:23.324912

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: agm005990122).

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 agm005990122
data_agm005990122
_cell_length_a     7.01832
_cell_length_b     7.02178
_cell_length_c     8.03436
_cell_angle_alpha  78.63624
_cell_angle_beta   64.10209
_cell_angle_gamma  60.01630
_cell_volume       308.39661
_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 0.03450 0.31745 0.61355 1.00000
  Mo2 Mo 0.63056 0.72129 0.61341 1.00000
  Mo3 Mo 0.03474 0.72129 0.61341 1.00000
  Br1 Br 0.32757 0.91415 0.43071 1.00000
  Br2 Br 0.30124 0.58807 0.80945 1.00000
  Br3 Br 0.86242 0.90490 0.37025 1.00000
  Br4 Br 0.30133 0.09571 0.80984 1.00000
  Br5 Br 0.79313 0.09571 0.80984 1.00000
  Br6 Br 0.35305 0.41470 0.37112 1.00000
  Br7 Br 0.86113 0.41470 0.37112 1.00000
  Cl1 Cl 0.77466 0.59458 0.85609 1.00000
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