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LaBi3Rh2

Alexandria ALEX

Alex-ID: agm014763477 · Space group: C2/m (#12)

Basic Information

Formula
LaBi3Rh2
Alex-ID
agm014763477
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.60
ų
Cell a
4.4592
Å
Cell b
7.5595
Å
Cell c
9.9199
Å
α angle
82.32
°
β angle
77.03
°
γ angle
72.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBi3Rh2
La
2.00 · 16.7%
Bi
6.00 · 50.0%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.4903
eV/atom
Corrected total energy
-68.4302
eV
Raw total energy
-68.4302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
6.4805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_933_spg12

Decomposition

LaBi2Rh LaBiRh2 Bi2Rh

Computed at

2025-04-15 08:45:01

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: agm014763477).

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 agm014763477
data_agm014763477
_cell_length_a     4.45922
_cell_length_b     7.55945
_cell_length_c     9.91993
_cell_angle_alpha  82.31716
_cell_angle_beta   77.02890
_cell_angle_gamma  72.88081
_cell_volume       310.60164
_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 0.13689 0.46127 0.26252 1.00000
  La2 La 0.86311 0.53873 0.73748 1.00000
  Bi1 Bi 0.83663 0.06797 0.25552 1.00000
  Bi2 Bi 0.16337 0.93203 0.74448 1.00000
  Bi3 Bi 0.58862 0.76970 0.05298 1.00000
  Bi4 Bi 0.41138 0.23030 0.94702 1.00000
  Bi5 Bi 0.41755 0.72726 0.43795 1.00000
  Bi6 Bi 0.58245 0.27274 0.56205 1.00000
  Rh1 Rh 0.77800 0.38336 0.06186 1.00000
  Rh2 Rh 0.22200 0.61664 0.93814 1.00000
  Rh3 Rh 0.21624 0.11767 0.44953 1.00000
  Rh4 Rh 0.78376 0.88233 0.55047 1.00000
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