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LaRe5

Alexandria ALEX

Alex-ID: agm005456680 · Space group: Cmmm (#65)

Basic Information

Formula
LaRe5
Alex-ID
agm005456680
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
107.53
ų
Cell a
6.3495
Å
Cell b
6.3495
Å
Cell c
4.2367
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaRe5
La
1.00 · 16.7%
Re
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4978
eV/atom
Formation energy
0.4978
eV/atom
Corrected total energy
-64.1814
eV
Raw total energy
-64.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
7.0590
Total magnetisation
0.0674
μB

Additional Information

Prototype ID

AB5_169_spg65

Decomposition

Re La

Computed at

2023-03-22 21:05:38.927771

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: agm005456680).

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 agm005456680
data_agm005456680
_cell_length_a     6.34945
_cell_length_b     6.34945
_cell_length_c     4.23673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.98394
_cell_volume       107.52912
_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 0.18711 0.81289 0.50000 1.00000
  Re2 Re 0.30873 0.69127 0.00000 1.00000
  Re3 Re 0.50000 0.50000 0.50000 1.00000
  Re4 Re 0.69127 0.30873 0.00000 1.00000
  Re5 Re 0.81289 0.18711 0.50000 1.00000
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