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La3Re

Alexandria ALEX

Alex-ID: agm005494042 · Space group: Pmmn (#59)

Basic Information

Formula
La3Re
Alex-ID
agm005494042
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
218.59
ų
Cell a
4.8403
Å
Cell b
5.6167
Å
Cell c
8.0403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Re
La
6.00 · 75.0%
Re
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3110
eV/atom
Formation energy
0.3110
eV/atom
Corrected total energy
-51.9728
eV
Raw total energy
-51.9728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
8.1954
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Re La

Computed at

2023-03-19 01:18:13.056570

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: agm005494042).

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 agm005494042
data_agm005494042
_cell_length_a     4.84027
_cell_length_b     5.61671
_cell_length_c     8.04027
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.58614
_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 0.65323 0.50000 0.00000 1.00000
  La2 La 0.79072 0.00000 0.22490 1.00000
  La3 La 0.20928 0.50000 0.27510 1.00000
  La4 La 0.34677 0.00000 0.50000 1.00000
  La5 La 0.79072 0.00000 0.77510 1.00000
  La6 La 0.20928 0.50000 0.72490 1.00000
  Re1 Re 0.33343 0.00000 0.00000 1.00000
  Re2 Re 0.66657 0.50000 0.50000 1.00000
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