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LaRe2

Alexandria ALEX

Alex-ID: agm005462543 · Space group: Cmcm (#63)

Basic Information

Formula
LaRe2
Alex-ID
agm005462543
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
131.94
ų
Cell a
6.0356
Å
Cell b
6.0356
Å
Cell c
5.4079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
42.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaRe2
La
2.00 · 33.3%
Re
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
0.0898
eV/atom
Corrected total energy
-59.1082
eV
Raw total energy
-59.1082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
3.5052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_388_spg63

Decomposition

Re La

Computed at

2023-03-22 21:17:50.232336

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: agm005462543).

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 agm005462543
data_agm005462543
_cell_length_a     6.03562
_cell_length_b     6.03562
_cell_length_c     5.40789
_cell_angle_alpha  89.99660
_cell_angle_beta   89.99660
_cell_angle_gamma  42.04588
_cell_volume       131.93767
_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 0.02208 0.02208 0.13883 1.00000
  La2 La 0.58903 0.58903 0.63886 1.00000
  Re1 Re 0.30555 0.30555 0.38892 1.00000
  Re2 Re 0.30556 0.30556 0.88892 1.00000
  Re3 Re 0.85474 0.85474 0.63889 1.00000
  Re4 Re 0.75637 0.75637 0.13890 1.00000
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