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LaReBr

Alexandria ALEX

Alex-ID: agm069703413 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaReBr
Alex-ID
agm069703413
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.77
ų
Cell a
4.2132
Å
Cell b
4.2132
Å
Cell c
11.8899
Å
α angle
88.78
°
β angle
91.22
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaReBr
La
2.00 · 33.3%
Re
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.9090
eV/atom
Corrected total energy
-43.5508
eV
Raw total energy
-43.5508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2105
eV
DOS at Fermi level
2.6219
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_38_spg166

Decomposition

La7ReBr12 La2Re2Br Re

Computed at

2025-03-10 15:50:07

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: agm069703413).

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 agm069703413
data_agm069703413
_cell_length_a     4.21319
_cell_length_b     4.21319
_cell_length_c     11.88994
_cell_angle_alpha  88.78379
_cell_angle_beta   91.21621
_cell_angle_gamma  119.97713
_cell_volume       182.76876
_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 0.00785 0.99215 0.19021 1.00000
  La2 La 0.99215 0.00785 0.80979 1.00000
  Re1 Re 0.33410 0.66590 0.01933 1.00000
  Re2 Re 0.66590 0.33410 0.98067 1.00000
  Br1 Br 0.31909 0.68091 0.64692 1.00000
  Br2 Br 0.68091 0.31909 0.35308 1.00000
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