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GaTeBr

Alexandria ALEX

Alex-ID: agm074309293 · Space group: P1 (#1)

Basic Information

Formula
GaTeBr
Alex-ID
agm074309293
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
759.06
ų
Cell a
4.1510
Å
Cell b
14.5191
Å
Cell c
14.5116
Å
α angle
119.69
°
β angle
92.20
°
γ angle
89.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaTeBr
Ga
6.00 · 33.3%
Te
6.00 · 33.3%
Br
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.5519
eV/atom
Corrected total energy
-56.9969
eV
Raw total energy
-56.9969
eV

Electronic Structure

Indirect band gap
1.4702
eV
Direct band gap
1.4757
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14657_spg169

Decomposition

GaTeBr

Computed at

2025-01-01 14:36:11

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: agm074309293).

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 agm074309293
data_agm074309293
_cell_length_a     4.15099
_cell_length_b     14.51908
_cell_length_c     14.51165
_cell_angle_alpha  119.69484
_cell_angle_beta   92.20051
_cell_angle_gamma  89.80456
_cell_volume       759.05701
_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
  Ga1 Ga 0.73131 0.40315 0.40402 1.00000
  Ga2 Ga 0.38627 0.00340 0.59612 1.00000
  Ga3 Ga 0.05794 0.59383 0.00025 1.00000
  Ga4 Ga 0.25468 0.59313 0.59106 1.00000
  Ga5 Ga 0.86033 0.00103 0.40559 1.00000
  Ga6 Ga 0.55941 0.40553 0.00224 1.00000
  Te1 Te 0.87424 0.87440 0.49398 1.00000
  Te2 Te 0.57499 0.61910 0.12933 1.00000
  Te3 Te 0.22634 0.50571 0.37677 1.00000
  Te4 Te 0.37264 0.13003 0.50773 1.00000
  Te5 Te 0.04246 0.38009 0.87313 1.00000
  Te6 Te 0.75961 0.49045 0.61812 1.00000
  Br1 Br 0.72554 0.21966 0.30514 1.00000
  Br2 Br 0.41803 0.08694 0.77985 1.00000
  Br3 Br 0.05340 0.69546 0.91767 1.00000
  Br4 Br 0.27347 0.77647 0.69139 1.00000
  Br5 Br 0.84543 0.91694 0.22186 1.00000
  Br6 Br 0.57840 0.30469 0.08574 1.00000
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