Navigation

HEAS Data Platform · Materials Science Database

Ba2Bi6Rh

Alexandria ALEX

Alex-ID: agm097128929 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba2Bi6Rh
Alex-ID
agm097128929
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
298.51
ų
Cell a
5.4889
Å
Cell b
5.4889
Å
Cell c
9.9081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Bi6Rh
Ba
2.00 · 22.2%
Bi
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-0.3629
eV/atom
Corrected total energy
-37.7490
eV
Raw total energy
-37.7490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Ba(Bi3Rh)4 Bi4Rh Ba3Bi5

Computed at

2025-04-07 05:28:04

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: agm097128929).

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 agm097128929
data_agm097128929
_cell_length_a     5.48888
_cell_length_b     5.48888
_cell_length_c     9.90809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.50910
_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
  Ba1 Ba 0.00000 0.00000 0.74748 1.00000
  Ba2 Ba 0.00000 0.00000 0.25252 1.00000
  Bi1 Bi 0.50000 0.50000 0.71034 1.00000
  Bi2 Bi 0.50000 0.50000 0.28966 1.00000
  Bi3 Bi 0.00000 0.50000 0.00000 1.00000
  Bi4 Bi 0.00000 0.50000 0.50000 1.00000
  Bi5 Bi 0.50000 0.00000 0.00000 1.00000
  Bi6 Bi 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
Get direct link