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LaI5Br3

Alexandria ALEX

Alex-ID: agm072394375 · Space group: P1 (#1)

Basic Information

Formula
LaI5Br3
Alex-ID
agm072394375
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
412.24
ų
Cell a
5.3113
Å
Cell b
7.7789
Å
Cell c
10.2520
Å
α angle
94.74
°
β angle
102.38
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaI5Br3
La
1.00 · 11.1%
I
5.00 · 55.6%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2886
eV/atom
Formation energy
-0.5990
eV/atom
Corrected total energy
-23.0876
eV
Raw total energy
-23.0876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1346_spg8

Decomposition

I LaBr3

Computed at

2024-09-23 19:30:16.539191

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: agm072394375).

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 agm072394375
data_agm072394375
_cell_length_a     5.31128
_cell_length_b     7.77893
_cell_length_c     10.25199
_cell_angle_alpha  94.73558
_cell_angle_beta   102.38157
_cell_angle_gamma  90.00725
_cell_volume       412.23866
_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 0.01636 0.12330 0.04180 1.00000
  I1 I 0.15038 0.30814 0.36970 1.00000
  I2 I 0.04302 0.55006 0.10562 1.00000
  I3 I 0.94511 0.72414 0.86414 1.00000
  I4 I 0.57216 0.95594 0.17510 1.00000
  I5 I 0.44561 0.22533 0.87055 1.00000
  Br1 Br 0.66396 0.38162 0.40277 1.00000
  Br2 Br 0.83803 0.87841 0.60048 1.00000
  Br3 Br 0.32536 0.85305 0.56984 1.00000
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