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TeBrF

Alexandria ALEX

Alex-ID: agm005641913 · Space group: C2/m (#12)

Basic Information

Formula
TeBrF
Alex-ID
agm005641913
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.68
ų
Cell a
4.4594
Å
Cell b
5.8631
Å
Cell c
7.1240
Å
α angle
65.81
°
β angle
92.69
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeBrF
Te
2.00 · 33.3%
Br
2.00 · 33.3%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
-0.9740
eV/atom
Corrected total energy
-18.3141
eV
Raw total energy
-18.3141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
0.6210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10801_spg12

Decomposition

Te2Br TeBr4 TeF4

Computed at

2023-06-17 08:48:18.936336

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: agm005641913).

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 agm005641913
data_agm005641913
_cell_length_a     4.45939
_cell_length_b     5.86308
_cell_length_c     7.12397
_cell_angle_alpha  65.80653
_cell_angle_beta   92.69137
_cell_angle_gamma  90.02211
_cell_volume       169.67778
_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 0.98776 0.82047 0.46486 1.00000
  Te2 Te 0.96281 0.04153 0.02319 1.00000
  Br1 Br 0.98029 0.29746 0.51081 1.00000
  Br2 Br 0.97119 0.56459 0.97715 1.00000
  F1 F 0.45035 0.04035 0.02523 1.00000
  F2 F 0.49917 0.82154 0.46306 1.00000
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