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TeAsBr

Alexandria ALEX

Alex-ID: agm005607428 · Space group: C2/m (#12)

Basic Information

Formula
TeAsBr
Alex-ID
agm005607428
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.29
ų
Cell a
3.9871
Å
Cell b
8.4812
Å
Cell c
7.8036
Å
α angle
50.27
°
β angle
75.19
°
γ angle
76.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeAsBr
Te
2.00 · 33.3%
As
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.2214
eV/atom
Corrected total energy
-20.2565
eV
Raw total energy
-20.2565
eV

Electronic Structure

Indirect band gap
0.9976
eV
Direct band gap
1.0860
eV
DOS at Fermi level
-0.0126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9126_spg12

Decomposition

TeAsBr

Computed at

2023-06-19 08:00:04.270442

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: agm005607428).

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 agm005607428
data_agm005607428
_cell_length_a     3.98711
_cell_length_b     8.48115
_cell_length_c     7.80364
_cell_angle_alpha  50.27170
_cell_angle_beta   75.19356
_cell_angle_gamma  76.40435
_cell_volume       195.29357
_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 0.63354 0.67090 0.06210 1.00000
  Te2 Te 0.36646 0.32910 0.93790 1.00000
  As1 As 0.75227 0.26223 0.23316 1.00000
  As2 As 0.24773 0.73777 0.76684 1.00000
  Br1 Br 0.12593 0.18172 0.56640 1.00000
  Br2 Br 0.87407 0.81828 0.43360 1.00000
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