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LaRe2

Alexandria ALEX

Alex-ID: agm005481845 · Space group: I4_1/amd (#141)

Basic Information

Formula
LaRe2
Alex-ID
agm005481845
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
139.93
ų
Cell a
7.9845
Å
Cell b
7.9845
Å
Cell c
7.9845
Å
α angle
148.32
°
β angle
148.32
°
γ angle
45.41
°

Composition

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

Energy & Stability

Energy above hull
0.3477
eV/atom
Formation energy
0.3477
eV/atom
Corrected total energy
-57.5612
eV
Raw total energy
-57.5612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
6.1466
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

Re La

Computed at

2023-03-21 09:25:27.026953

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: agm005481845).

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 agm005481845
data_agm005481845
_cell_length_a     7.98453
_cell_length_b     7.98453
_cell_length_c     7.98453
_cell_angle_alpha  148.32103
_cell_angle_beta   148.32103
_cell_angle_gamma  45.41168
_cell_volume       139.93272
_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
  La2 La 0.75000 0.25000 0.50000 1.00000
  Re1 Re 0.33389 0.83389 0.50000 1.00000
  Re2 Re 0.16611 0.66611 0.50000 1.00000
  Re3 Re 0.58389 0.58389 0.00000 1.00000
  Re4 Re 0.41611 0.41611 0.00000 1.00000
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