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LaRe8

Alexandria ALEX

Alex-ID: agm005503707 · Space group: I4/mmm (#139)

Basic Information

Formula
LaRe8
Alex-ID
agm005503707
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
153.45
ų
Cell a
6.4144
Å
Cell b
6.4144
Å
Cell c
6.4144
Å
α angle
96.07
°
β angle
96.07
°
γ angle
142.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaRe8
La
1.00 · 11.1%
Re
8.00 · 88.9%

Energy & Stability

Energy above hull
0.2102
eV/atom
Formation energy
0.2102
eV/atom
Corrected total energy
-102.6205
eV
Raw total energy
-102.6205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7219
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Re La

Computed at

2023-03-20 08:53:29.045637

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: agm005503707).

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 agm005503707
data_agm005503707
_cell_length_a     6.41439
_cell_length_b     6.41439
_cell_length_c     6.41439
_cell_angle_alpha  96.06585
_cell_angle_beta   96.06585
_cell_angle_gamma  142.06021
_cell_volume       153.45157
_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 0.64651 0.00000 0.64651 1.00000
  Re2 Re 0.35349 0.00000 0.35349 1.00000
  Re3 Re 0.00000 0.64651 0.64651 1.00000
  Re4 Re 0.69187 0.69187 0.38374 1.00000
  Re5 Re 0.30813 0.69187 0.00000 1.00000
  Re6 Re 0.00000 0.35349 0.35349 1.00000
  Re7 Re 0.69187 0.30813 0.00000 1.00000
  Re8 Re 0.30813 0.30813 0.61626 1.00000
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