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La2Re3

Alexandria ALEX

Alex-ID: agm005408906 · Space group: Fmmm (#69)

Basic Information

Formula
La2Re3
Alex-ID
agm005408906
Elements
2
Sites
5
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
97.62
ų
Cell a
12.6200
Å
Cell b
12.4870
Å
Cell c
2.9261
Å
α angle
85.90
°
β angle
80.73
°
γ angle
13.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Re3
La
2.00 · 40.0%
Re
3.00 · 60.0%

Energy & Stability

Energy above hull
0.6696
eV/atom
Formation energy
0.6696
eV/atom
Corrected total energy
-43.8513
eV
Raw total energy
-43.8513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_86_spg69

Decomposition

Re La

Computed at

2023-03-17 16:48:32.375016

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: agm005408906).

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 agm005408906
data_agm005408906
_cell_length_a     12.62001
_cell_length_b     12.48702
_cell_length_c     2.92613
_cell_angle_alpha  85.90116
_cell_angle_beta   80.72693
_cell_angle_gamma  13.37191
_cell_volume       97.62459
_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 0.10190 0.10190 0.89810 1.00000
  La2 La 0.89810 0.89810 0.10190 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.29018 0.29018 0.70982 1.00000
  Re3 Re 0.70982 0.70982 0.29018 1.00000
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