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MoBrCl

Alexandria ALEX

Alex-ID: agm005647697 · Space group: Cmce (#64)

Basic Information

Formula
MoBrCl
Alex-ID
agm005647697
Elements
3
Sites
12
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
294.57
ų
Cell a
6.6200
Å
Cell b
10.0237
Å
Cell c
6.6945
Å
α angle
138.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoBrCl
Mo
4.00 · 33.3%
Br
4.00 · 33.3%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4190
eV/atom
Formation energy
-0.5823
eV/atom
Corrected total energy
-62.0194
eV
Raw total energy
-62.0194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
2.1156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10811_spg64

Decomposition

MoBr2 MoCl2

Computed at

2023-06-17 05:02:02.146103

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: agm005647697).

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 agm005647697
data_agm005647697
_cell_length_a     6.62005
_cell_length_b     10.02371
_cell_length_c     6.69449
_cell_angle_alpha  138.46368
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.56642
_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 0.65676 0.53479 0.06956 1.00000
  Mo2 Mo 0.84324 0.03479 0.06956 1.00000
  Mo3 Mo 0.34324 0.46521 0.93044 1.00000
  Mo4 Mo 0.15676 0.96521 0.93044 1.00000
  Br1 Br 0.24877 0.65870 0.81744 1.00000
  Br2 Br 0.74877 0.84130 0.18256 1.00000
  Br3 Br 0.75123 0.34130 0.18256 1.00000
  Br4 Br 0.25123 0.15870 0.81744 1.00000
  Cl1 Cl 0.37475 0.18618 0.37183 1.00000
  Cl2 Cl 0.12525 0.68617 0.37183 1.00000
  Cl3 Cl 0.62525 0.81382 0.62817 1.00000
  Cl4 Cl 0.87475 0.31383 0.62817 1.00000
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