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TeBr

Alexandria ALEX

Alex-ID: agm005492889 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TeBr
Alex-ID
agm005492889
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
297.43
ų
Cell a
5.0625
Å
Cell b
5.0625
Å
Cell c
13.4006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeBr
Te
4.00 · 50.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4528
eV/atom
Formation energy
0.2231
eV/atom
Corrected total energy
-17.4731
eV
Raw total energy
-17.4731
eV

Electronic Structure

Indirect band gap
0.0106
eV
Direct band gap
0.1516
eV
DOS at Fermi level
7.2257
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB_29_spg194

Decomposition

Te2Br TeBr4

Computed at

2023-03-18 09:19:52.698956

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: agm005492889).

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 agm005492889
data_agm005492889
_cell_length_a     5.06249
_cell_length_b     5.06249
_cell_length_c     13.40059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       297.42879
_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 0.00000 0.00000 0.25000 1.00000
  Te2 Te 0.00000 0.00000 0.75000 1.00000
  Te3 Te 0.33333 0.66667 0.75000 1.00000
  Te4 Te 0.66667 0.33333 0.25000 1.00000
  Br1 Br 0.33333 0.66667 0.11257 1.00000
  Br2 Br 0.66667 0.33333 0.61257 1.00000
  Br3 Br 0.66667 0.33333 0.88743 1.00000
  Br4 Br 0.33333 0.66667 0.38743 1.00000
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