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LaRe4

Alexandria ALEX

Alex-ID: agm005409894 · Space group: C2/m (#12)

Basic Information

Formula
LaRe4
Alex-ID
agm005409894
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.38
ų
Cell a
8.5137
Å
Cell b
8.5137
Å
Cell c
2.8337
Å
α angle
87.37
°
β angle
87.37
°
γ angle
27.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaRe4
La
1.00 · 20.0%
Re
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3771
eV/atom
Formation energy
0.3771
eV/atom
Corrected total energy
-52.8341
eV
Raw total energy
-52.8341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4677
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4_265_spg12

Decomposition

Re La

Computed at

2023-03-21 05:13:25.966542

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: agm005409894).

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 agm005409894
data_agm005409894
_cell_length_a     8.51375
_cell_length_b     8.51375
_cell_length_c     2.83371
_cell_angle_alpha  87.37252
_cell_angle_beta   87.37252
_cell_angle_gamma  27.38751
_cell_volume       94.37939
_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 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.63785 0.63785 0.34660 1.00000
  Re2 Re 0.20152 0.20152 0.74353 1.00000
  Re3 Re 0.79848 0.79848 0.25647 1.00000
  Re4 Re 0.36215 0.36215 0.65340 1.00000
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