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LaTeBr

Alexandria ALEX

Alex-ID: agm005653068 · Space group: C2/m (#12)

Basic Information

Formula
LaTeBr
Alex-ID
agm005653068
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.90
ų
Cell a
4.1182
Å
Cell b
8.0383
Å
Cell c
8.1454
Å
α angle
70.74
°
β angle
75.42
°
γ angle
75.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTeBr
La
2.00 · 33.3%
Te
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1696
eV/atom
Formation energy
-1.6147
eV/atom
Corrected total energy
-29.1722
eV
Raw total energy
-29.1722
eV

Electronic Structure

Indirect band gap
0.2497
eV
Direct band gap
0.2652
eV
DOS at Fermi level
0.5885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_585_spg12

Decomposition

La2Te3 LaBr3

Computed at

2023-06-17 01:27:56.452316

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: agm005653068).

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 agm005653068
data_agm005653068
_cell_length_a     4.11824
_cell_length_b     8.03829
_cell_length_c     8.14543
_cell_angle_alpha  70.74276
_cell_angle_beta   75.42439
_cell_angle_gamma  75.15802
_cell_volume       241.89870
_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
  La1 La 0.91150 0.23903 0.43754 1.00000
  La2 La 0.08850 0.76097 0.56246 1.00000
  Te1 Te 0.61474 0.00966 0.25979 1.00000
  Te2 Te 0.38526 0.99034 0.74021 1.00000
  Br1 Br 0.33963 0.53514 0.28460 1.00000
  Br2 Br 0.66037 0.46486 0.71540 1.00000
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