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LaRe3As

Alexandria ALEX

Alex-ID: agm002401293 · Space group: Pm-3m (#221)

Basic Information

Formula
LaRe3As
Alex-ID
agm002401293
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
102.62
ų
Cell a
4.6818
Å
Cell b
4.6818
Å
Cell c
4.6818
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaRe3As
Re
3.00 · 60.0%
As
1.00 · 20.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
1.6421
eV/atom
Formation energy
1.0123
eV/atom
Corrected total energy
-41.8600
eV
Raw total energy
-41.8600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3509
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Re LaAs

Computed at

2015-12-18 04:10:41

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: agm002401293).

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 agm002401293
data_agm002401293
_cell_length_a     4.68180
_cell_length_b     4.68180
_cell_length_c     4.68180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       102.62184
_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
  Re1 Re 0.00000 0.50000 0.00000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  Re3 Re 0.50000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
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