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La3IBr3

Alexandria ALEX

Alex-ID: agm005899151 · Space group: R-3 (#148)

Basic Information

Formula
La3IBr3
Alex-ID
agm005899151
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
525.01
ų
Cell a
11.6123
Å
Cell b
11.6123
Å
Cell c
11.6123
Å
α angle
37.69
°
β angle
37.69
°
γ angle
37.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3IBr3
La
6.00 · 42.9%
I
2.00 · 14.3%
Br
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-1.3634
eV/atom
Corrected total energy
-61.7901
eV
Raw total energy
-61.7901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3643
Total magnetisation
2.5358
μB

Additional Information

Prototype ID

AB3C3_345_spg148

Decomposition

LaI La2Br5 La

Computed at

2023-08-04 18:07:06.709927

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: agm005899151).

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 agm005899151
data_agm005899151
_cell_length_a     11.61227
_cell_length_b     11.61227
_cell_length_c     11.61226
_cell_angle_alpha  37.68619
_cell_angle_beta   37.68618
_cell_angle_gamma  37.68618
_cell_volume       525.00825
_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 0.64048 0.24830 0.94409 1.00000
  La2 La 0.24830 0.94409 0.64048 1.00000
  La3 La 0.94409 0.64048 0.24830 1.00000
  La4 La 0.05591 0.35952 0.75170 1.00000
  La5 La 0.75170 0.05591 0.35952 1.00000
  La6 La 0.35952 0.75170 0.05591 1.00000
  I1 I 0.33330 0.33330 0.33330 1.00000
  I2 I 0.66670 0.66670 0.66670 1.00000
  Br1 Br 0.76206 0.46085 0.11103 1.00000
  Br2 Br 0.11103 0.76206 0.46085 1.00000
  Br3 Br 0.46085 0.11103 0.76206 1.00000
  Br4 Br 0.53915 0.88897 0.23794 1.00000
  Br5 Br 0.88897 0.23794 0.53915 1.00000
  Br6 Br 0.23794 0.53915 0.88897 1.00000
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