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TeMo3Br7

Alexandria ALEX

Alex-ID: agm005990036 · Space group: Cm (#8)

Basic Information

Formula
TeMo3Br7
Alex-ID
agm005990036
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
320.56
ų
Cell a
7.1384
Å
Cell b
7.0855
Å
Cell c
8.1677
Å
α angle
79.67
°
β angle
64.09
°
γ angle
59.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeMo3Br7
Te
1.00 · 9.1%
Mo
3.00 · 27.3%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-0.5105
eV/atom
Corrected total energy
-52.9606
eV
Raw total energy
-52.9606
eV

Electronic Structure

Indirect band gap
0.5708
eV
Direct band gap
0.5736
eV
DOS at Fermi level
-0.2761
Total magnetisation
0.9710
μB

Additional Information

Prototype ID

AB3C7_23_spg8

Decomposition

Te10Mo3Br10 MoBr2 TeBr4

Computed at

2023-08-11 14:21:39.986482

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: agm005990036).

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 agm005990036
data_agm005990036
_cell_length_a     7.13842
_cell_length_b     7.08555
_cell_length_c     8.16770
_cell_angle_alpha  79.66796
_cell_angle_beta   64.08798
_cell_angle_gamma  59.75286
_cell_volume       320.55695
_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
  Te1 Te 0.74886 0.60833 0.89396 1.00000
  Mo1 Mo 0.03500 0.32094 0.60905 1.00000
  Mo2 Mo 0.62812 0.72127 0.61094 1.00000
  Mo3 Mo 0.03968 0.72127 0.61094 1.00000
  Br1 Br 0.33275 0.90837 0.42612 1.00000
  Br2 Br 0.30264 0.59463 0.80009 1.00000
  Br3 Br 0.86571 0.89198 0.37660 1.00000
  Br4 Br 0.30152 0.10316 0.79757 1.00000
  Br5 Br 0.79775 0.10316 0.79757 1.00000
  Br6 Br 0.35808 0.40472 0.37297 1.00000
  Br7 Br 0.86422 0.40472 0.37297 1.00000
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