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Li(Bi2Rh)2

Alexandria ALEX

Alex-ID: agm006015231 · Space group: R-3m (#166)

Basic Information

Formula
Li(Bi2Rh)2
Alex-ID
agm006015231
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.73
ų
Cell a
4.4474
Å
Cell b
4.4474
Å
Cell c
10.1794
Å
α angle
77.38
°
β angle
77.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Bi2Rh)2
Li
1.00 · 14.3%
Bi
4.00 · 57.1%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-0.2104
eV/atom
Corrected total energy
-33.6131
eV
Raw total energy
-33.6131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_152_spg166

Decomposition

Li3Bi Bi2Rh LiBiRh

Computed at

2023-10-13 18:47:26

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: agm006015231).

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 agm006015231
data_agm006015231
_cell_length_a     4.44741
_cell_length_b     4.44741
_cell_length_c     10.17941
_cell_angle_alpha  77.38194
_cell_angle_beta   77.38194
_cell_angle_gamma  60.00004
_cell_volume       168.72989
_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
  Bi1 Bi 0.38407 0.38407 0.84780 1.00000
  Bi2 Bi 0.20406 0.20406 0.38782 1.00000
  Bi3 Bi 0.79594 0.79594 0.61218 1.00000
  Bi4 Bi 0.61593 0.61593 0.15220 1.00000
  Rh1 Rh 0.09459 0.09459 0.71622 1.00000
  Rh2 Rh 0.90541 0.90541 0.28378 1.00000
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