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Li2Bi2Rh3

Alexandria ALEX

Alex-ID: agm009693099 · Space group: C2/m (#12)

Basic Information

Formula
Li2Bi2Rh3
Alex-ID
agm009693099
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.07
ų
Cell a
4.7547
Å
Cell b
4.7547
Å
Cell c
7.0044
Å
α angle
76.55
°
β angle
76.55
°
γ angle
54.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Bi2Rh3
Li
2.00 · 28.6%
Bi
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.2525
eV/atom
Corrected total energy
-35.4111
eV
Raw total energy
-35.4111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_505_spg12

Decomposition

LiBiRh2 LiBiRh

Computed at

2024-03-28 15:28:39

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: agm009693099).

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 agm009693099
data_agm009693099
_cell_length_a     4.75470
_cell_length_b     4.75470
_cell_length_c     7.00439
_cell_angle_alpha  76.54533
_cell_angle_beta   76.54533
_cell_angle_gamma  54.26521
_cell_volume       124.06580
_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 0.15129 0.15129 0.59373 1.00000
  Li2 Li 0.84871 0.84871 0.40627 1.00000
  Bi1 Bi 0.42879 0.42879 0.75892 1.00000
  Bi2 Bi 0.57121 0.57121 0.24108 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.26953 0.26953 0.16362 1.00000
  Rh3 Rh 0.73047 0.73047 0.83638 1.00000
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