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Tb3Bi4Rh3

Alexandria ALEX

Alex-ID: agm005682824 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Tb3Bi4Rh3
Alex-ID
agm005682824
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
492.59
ų
Cell a
8.6173
Å
Cell b
8.6173
Å
Cell c
8.6173
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Bi4Rh3
Tb
6.00 · 30.0%
Bi
8.00 · 40.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.6298
eV/atom
Corrected total energy
-115.5457
eV
Raw total energy
-115.5457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

TbBiRh TbBi Bi2Rh

Computed at

2023-06-29 09:00:22.421474

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: agm005682824).

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 agm005682824
data_agm005682824
_cell_length_a     8.61725
_cell_length_b     8.61725
_cell_length_c     8.61725
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       492.58879
_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
  Tb1 Tb 0.62500 0.75000 0.87500 1.00000
  Tb2 Tb 0.87500 0.25000 0.62500 1.00000
  Tb3 Tb 0.12500 0.37500 0.25000 1.00000
  Tb4 Tb 0.37500 0.12500 0.75000 1.00000
  Tb5 Tb 0.25000 0.87500 0.12500 1.00000
  Tb6 Tb 0.75000 0.62500 0.37500 1.00000
  Bi1 Bi 0.00000 0.00000 0.34099 1.00000
  Bi2 Bi 0.50000 0.34099 0.50000 1.00000
  Bi3 Bi 0.65901 0.15901 0.15901 1.00000
  Bi4 Bi 0.00000 0.00000 0.84099 1.00000
  Bi5 Bi 0.84099 0.50000 1.00000 1.00000
  Bi6 Bi 0.50000 0.84099 0.50000 1.00000
  Bi7 Bi 0.34099 0.50000 1.00000 1.00000
  Bi8 Bi 0.15901 0.65901 0.65901 1.00000
  Rh1 Rh 0.12500 0.75000 0.37500 1.00000
  Rh2 Rh 0.37500 0.25000 0.12500 1.00000
  Rh3 Rh 0.62500 0.87500 0.25000 1.00000
  Rh4 Rh 0.87500 0.62500 0.75000 1.00000
  Rh5 Rh 0.25000 0.37500 0.62500 1.00000
  Rh6 Rh 0.75000 0.12500 0.87500 1.00000
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