Navigation

HEAS Data Platform · Materials Science Database

La8BiRh4

Alexandria ALEX

Alex-ID: agm097955872 · Space group: Pm (#6)

Basic Information

Formula
La8BiRh4
Alex-ID
agm097955872
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
385.01
ų
Cell a
4.3863
Å
Cell b
9.6433
Å
Cell c
9.9368
Å
α angle
66.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8BiRh4
La
8.00 · 61.5%
Bi
1.00 · 7.7%
Rh
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1822
eV/atom
Formation energy
-0.5227
eV/atom
Corrected total energy
-79.5011
eV
Raw total energy
-79.5011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1497
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C8_1211_spg6

Decomposition

La5BiRh2 La5Rh3 La4Rh3

Computed at

2025-06-18 07:03:37

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: agm097955872).

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 agm097955872
data_agm097955872
_cell_length_a     4.38628
_cell_length_b     9.64333
_cell_length_c     9.93681
_cell_angle_alpha  66.34965
_cell_angle_beta   89.99876
_cell_angle_gamma  90.00013
_cell_volume       385.00951
_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 0.30764 0.25112 0.22570 1.00000
  La2 La 0.30766 0.69069 0.10418 1.00000
  La3 La 0.30751 0.69902 0.53382 1.00000
  La4 La 0.30737 0.05653 0.65973 1.00000
  La5 La 0.80767 0.91867 0.26422 1.00000
  La6 La 0.80755 0.41664 0.43546 1.00000
  La7 La 0.80782 0.34799 0.84264 1.00000
  La8 La 0.80747 0.73012 0.80436 1.00000
  Bi1 Bi 0.30782 0.07441 0.99665 1.00000
  Rh1 Rh 0.80791 0.92510 0.92081 1.00000
  Rh2 Rh 0.80829 0.47193 0.11632 1.00000
  Rh3 Rh 0.30775 0.37720 0.63210 1.00000
  Rh4 Rh 0.80754 0.04056 0.46403 1.00000
Get direct link