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La3GaI3

Alexandria ALEX

Alex-ID: agm003545128 · Space group: C2/m (#12)

Basic Information

Formula
La3GaI3
Alex-ID
agm003545128
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
527.09
ų
Cell a
8.8300
Å
Cell b
8.8300
Å
Cell c
7.7800
Å
α angle
97.24
°
β angle
97.24
°
γ angle
116.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3GaI3
La
6.00 · 42.9%
Ga
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.4107
eV/atom
Formation energy
-0.7426
eV/atom
Corrected total energy
-55.3210
eV
Raw total energy
-55.3210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
10.4621
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C3_357_spg12

Decomposition

La3GaI3

Computed at

2022-03-24 17:21:45.875359

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: agm003545128).

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 agm003545128
data_agm003545128
_cell_length_a     8.83004
_cell_length_b     8.83004
_cell_length_c     7.78003
_cell_angle_alpha  97.23860
_cell_angle_beta   97.23860
_cell_angle_gamma  116.49847
_cell_volume       527.08691
_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 0.91003 0.91003 0.29872 1.00000
  La2 La 0.84086 0.56432 0.68550 1.00000
  La3 La 0.56432 0.84086 0.68550 1.00000
  La4 La 0.15914 0.43568 0.31450 1.00000
  La5 La 0.43568 0.15914 0.31450 1.00000
  La6 La 0.08997 0.08997 0.70128 1.00000
  Ga1 Ga 0.86775 0.86775 0.91518 1.00000
  Ga2 Ga 0.13225 0.13225 0.08482 1.00000
  I1 I 0.57446 0.57446 0.31289 1.00000
  I2 I 0.18945 0.81055 0.50000 1.00000
  I3 I 0.81055 0.18945 0.50000 1.00000
  I4 I 0.27634 0.72366 0.00000 1.00000
  I5 I 0.72366 0.27634 0.00000 1.00000
  I6 I 0.42554 0.42554 0.68711 1.00000
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