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La3ReI2

Alexandria ALEX

Alex-ID: agm005831366 · Space group: C2/m (#12)

Basic Information

Formula
La3ReI2
Alex-ID
agm005831366
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.72
ų
Cell a
7.7604
Å
Cell b
8.5897
Å
Cell c
7.6700
Å
α angle
80.47
°
β angle
59.61
°
γ angle
70.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3ReI2
La
6.00 · 50.0%
Re
2.00 · 16.7%
I
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.6623
eV/atom
Corrected total energy
-68.6092
eV
Raw total energy
-68.6092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
6.7080
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

La10Re2I15 La Re

Computed at

2023-08-18 08:35:18.923471

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: agm005831366).

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 agm005831366
data_agm005831366
_cell_length_a     7.76043
_cell_length_b     8.58969
_cell_length_c     7.67002
_cell_angle_alpha  80.46638
_cell_angle_beta   59.60930
_cell_angle_gamma  70.88936
_cell_volume       416.72320
_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 0.56743 0.19638 0.38869 1.00000
  La2 La 0.68068 0.80805 1.00000 1.00000
  La3 La 0.43257 0.80362 0.61131 1.00000
  La4 La 0.04388 0.80362 0.38869 1.00000
  La5 La 0.95612 0.19638 0.61131 1.00000
  La6 La 0.31932 0.19195 0.00000 1.00000
  Re1 Re 0.32902 1.00000 0.34197 1.00000
  Re2 Re 0.67098 0.00000 0.65803 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.50000 0.00000 1.00000
  I3 I 0.84509 0.50000 0.30982 1.00000
  I4 I 0.15491 0.50000 0.69018 1.00000
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