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LaRe

Alexandria ALEX

Alex-ID: agm004465409 · Space group: I4/m (#87)

Basic Information

Formula
LaRe
Alex-ID
agm004465409
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
507.90
ų
Cell a
12.4920
Å
Cell b
12.4920
Å
Cell c
3.2547
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaRe
La
8.00 · 50.0%
Re
8.00 · 50.0%

Energy & Stability

Energy above hull
0.8343
eV/atom
Formation energy
0.8343
eV/atom
Corrected total energy
-125.6554
eV
Raw total energy
-125.6554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0884
eV
DOS at Fermi level
10.5532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2185_spg87

Decomposition

Re La

Computed at

2022-05-30 08:39:11.910536

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: agm004465409).

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 agm004465409
data_agm004465409
_cell_length_a     12.49202
_cell_length_b     12.49202
_cell_length_c     3.25472
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.90037
_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 0.27444 0.03301 0.00000 1.00000
  La2 La 0.72556 0.96699 0.00000 1.00000
  La3 La 0.96699 0.27444 0.00000 1.00000
  La4 La 0.03301 0.72556 0.00000 1.00000
  La5 La 0.77444 0.53301 0.50000 1.00000
  La6 La 0.22556 0.46699 0.50000 1.00000
  La7 La 0.46699 0.77444 0.50000 1.00000
  La8 La 0.53301 0.22556 0.50000 1.00000
  Re1 Re 0.26899 0.82420 0.00000 1.00000
  Re2 Re 0.73101 0.17580 0.00000 1.00000
  Re3 Re 0.17580 0.26899 0.00000 1.00000
  Re4 Re 0.82420 0.73101 0.00000 1.00000
  Re5 Re 0.76899 0.32420 0.50000 1.00000
  Re6 Re 0.23101 0.67580 0.50000 1.00000
  Re7 Re 0.67580 0.76899 0.50000 1.00000
  Re8 Re 0.32420 0.23101 0.50000 1.00000
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