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LiRe(BiH3)2

Alexandria ALEX

Alex-ID: agm007225751 · Space group: P-3m1 (#164)

Basic Information

Formula
LiRe(BiH3)2
Alex-ID
agm007225751
Elements
4
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
115.42
ų
Cell a
4.9589
Å
Cell b
4.9485
Å
Cell c
7.3208
Å
α angle
109.57
°
β angle
70.29
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiRe(BiH3)2
Li
1.00 · 10.0%
Re
1.00 · 10.0%
Bi
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2194
eV/atom
Formation energy
0.0552
eV/atom
Corrected total energy
-41.0098
eV
Raw total energy
-41.0098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0369
eV
DOS at Fermi level
0.5461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_0_spg164

Decomposition

Re8H Li3ReH8 Bi BiH2

Computed at

2025-04-29 23:13:09

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: agm007225751).

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 agm007225751
data_agm007225751
_cell_length_a     4.95885
_cell_length_b     4.94853
_cell_length_c     7.32075
_cell_angle_alpha  109.56508
_cell_angle_beta   70.28539
_cell_angle_gamma  60.09095
_cell_volume       115.41766
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.39140 0.94200 0.27415 1.00000
  Bi2 Bi 0.60860 0.05800 0.72585 1.00000
  H1 H 0.57362 0.57776 0.72767 1.00000
  H2 H 0.12392 0.57728 0.72866 1.00000
  H3 H 0.87490 0.97411 0.27170 1.00000
  H4 H 0.12510 0.02589 0.72830 1.00000
  H5 H 0.87608 0.42272 0.27134 1.00000
  H6 H 0.42638 0.42224 0.27233 1.00000
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