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La6Te2As3Br

Alexandria ALEX

Alex-ID: agm004596907 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La6Te2As3Br
Alex-ID
agm004596907
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.26
ų
Cell a
4.4065
Å
Cell b
9.0179
Å
Cell c
10.0355
Å
α angle
104.92
°
β angle
102.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Te2As3Br
La
6.00 · 50.0%
Te
2.00 · 16.7%
As
3.00 · 25.0%
Br
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6177
eV/atom
Corrected total energy
-70.9094
eV
Raw total energy
-70.9094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0509
eV
DOS at Fermi level
6.1148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La6Te2As3Br

Computed at

2022-06-26 07:23:08.631043

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: agm004596907).

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 agm004596907
data_agm004596907
_cell_length_a     4.40651
_cell_length_b     9.01789
_cell_length_c     10.03553
_cell_angle_alpha  104.91928
_cell_angle_beta   102.68234
_cell_angle_gamma  90.00000
_cell_volume       375.26470
_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 0.32549 0.93224 0.65098 1.00000
  La2 La 0.66170 0.59796 0.32339 1.00000
  La3 La 0.67451 0.06776 0.34902 1.00000
  La4 La 0.99269 0.27052 0.98537 1.00000
  La5 La 0.00731 0.72948 0.01463 1.00000
  La6 La 0.33830 0.40204 0.67661 1.00000
  Te1 Te 0.83572 0.67112 0.67144 1.00000
  Te2 Te 0.16428 0.32888 0.32856 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83358 0.16622 0.66716 1.00000
  As3 As 0.16642 0.83378 0.33284 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
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