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MgTeBr6

Alexandria ALEX

Alex-ID: agm005807256 · Space group: C2/m (#12)

Basic Information

Formula
MgTeBr6
Alex-ID
agm005807256
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.85
ų
Cell a
6.8115
Å
Cell b
7.5373
Å
Cell c
7.5373
Å
α angle
126.27
°
β angle
98.97
°
γ angle
98.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTeBr6
Mg
1.00 · 12.5%
Te
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.7007
eV/atom
Corrected total energy
-20.3791
eV
Raw total energy
-20.3791
eV

Electronic Structure

Indirect band gap
1.8712
eV
Direct band gap
2.0054
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_256_spg12

Decomposition

TeBr4 MgBr2

Computed at

2023-07-24 23:03:31.718681

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: agm005807256).

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 agm005807256
data_agm005807256
_cell_length_a     6.81147
_cell_length_b     7.53731
_cell_length_c     7.53731
_cell_angle_alpha  126.26520
_cell_angle_beta   98.96912
_cell_angle_gamma  98.96914
_cell_volume       292.85385
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.75974 0.62069 0.90012 1.00000
  Br2 Br 0.75974 0.90012 0.62069 1.00000
  Br3 Br 0.24026 0.09988 0.37931 1.00000
  Br4 Br 0.24026 0.37931 0.09988 1.00000
  Br5 Br 0.74253 0.25839 0.25839 1.00000
  Br6 Br 0.25747 0.74161 0.74161 1.00000
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