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LaAuBr

Alexandria ALEX

Alex-ID: agm005677965 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaAuBr
Alex-ID
agm005677965
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.63
ų
Cell a
4.3994
Å
Cell b
4.3985
Å
Cell c
12.2273
Å
α angle
99.90
°
β angle
100.25
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAuBr
La
2.00 · 33.3%
Au
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-1.2737
eV/atom
Corrected total energy
-27.3974
eV
Raw total energy
-27.3974
eV

Electronic Structure

Indirect band gap
0.4250
eV
Direct band gap
0.6686
eV
DOS at Fermi level
0.1436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6863_spg166

Decomposition

La3Au4 LaAu2 LaBr3

Computed at

2023-06-17 02:52:08.948781

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: agm005677965).

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 agm005677965
data_agm005677965
_cell_length_a     4.39939
_cell_length_b     4.39848
_cell_length_c     12.22731
_cell_angle_alpha  99.90171
_cell_angle_beta   100.25350
_cell_angle_gamma  59.97801
_cell_volume       200.63310
_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 0.02379 0.34343 0.91842 1.00000
  La2 La 0.55196 0.88649 0.51347 1.00000
  Au1 Au 0.64455 0.96906 0.78411 1.00000
  Au2 Au 0.93122 0.26088 0.64784 1.00000
  Br1 Br 0.40868 0.72333 0.06973 1.00000
  Br2 Br 0.16702 0.50664 0.36211 1.00000
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