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La3Bi4Rh7

Alexandria ALEX

Alex-ID: agm008554162 · Space group: C2/m (#12)

Basic Information

Formula
La3Bi4Rh7
Alex-ID
agm008554162
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.77
ų
Cell a
8.4177
Å
Cell b
8.4177
Å
Cell c
10.6167
Å
α angle
53.86
°
β angle
53.86
°
γ angle
30.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Bi4Rh7
La
3.00 · 21.4%
Bi
4.00 · 28.6%
Rh
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.5491
eV/atom
Corrected total energy
-89.4541
eV
Raw total energy
-89.4541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0416
eV
DOS at Fermi level
10.9859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_32_spg12

Decomposition

LaBiRh2 BiRh

Computed at

2024-05-10 14:37:59.800881

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: agm008554162).

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 agm008554162
data_agm008554162
_cell_length_a     8.41767
_cell_length_b     8.41767
_cell_length_c     10.61668
_cell_angle_alpha  53.85604
_cell_angle_beta   53.85604
_cell_angle_gamma  30.69115
_cell_volume       303.77443
_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 0.33088 0.33088 0.17822 1.00000
  La2 La 0.66912 0.66912 0.82178 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.67196 0.67196 0.48294 1.00000
  Bi2 Bi 0.32804 0.32804 0.51706 1.00000
  Bi3 Bi 0.86390 0.86390 0.90525 1.00000
  Bi4 Bi 0.13610 0.13610 0.09475 1.00000
  Rh1 Rh 0.33628 0.33628 0.76251 1.00000
  Rh2 Rh 0.51150 0.51150 0.17488 1.00000
  Rh3 Rh 0.88989 0.88989 0.33210 1.00000
  Rh4 Rh 0.66372 0.66372 0.23749 1.00000
  Rh5 Rh 0.11011 0.11011 0.66790 1.00000
  Rh6 Rh 0.00000 0.00000 0.00000 1.00000
  Rh7 Rh 0.48850 0.48850 0.82512 1.00000
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