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La2As2Br

Alexandria ALEX

Alex-ID: agm002956975 · Space group: P4/mbm (#127)

Basic Information

Formula
La2As2Br
Alex-ID
agm002956975
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
276.94
ų
Cell a
8.2149
Å
Cell b
8.2149
Å
Cell c
4.1038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2As2Br
As
4.00 · 40.0%
Br
2.00 · 20.0%
La
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-1.4425
eV/atom
Corrected total energy
-56.0783
eV
Raw total energy
-56.0783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.8563
Total magnetisation
0.0060
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

LaAs2 LaAs LaBr3

Computed at

2023-03-24 06:15:51.569863

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: agm002956975).

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 agm002956975
data_agm002956975
_cell_length_a     8.21485
_cell_length_b     8.21485
_cell_length_c     4.10378
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.93895
_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
  As1 As 0.11319 0.61319 0.50000 1.00000
  As2 As 0.61319 0.88681 0.50000 1.00000
  As3 As 0.88681 0.38681 0.50000 1.00000
  As4 As 0.38681 0.11319 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.50000 0.00000 1.00000
  La1 La 0.32383 0.82383 0.00000 1.00000
  La2 La 0.82383 0.67617 0.00000 1.00000
  La3 La 0.67617 0.17617 0.00000 1.00000
  La4 La 0.17617 0.32383 0.00000 1.00000
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