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Bi8TeRh4

Alexandria ALEX

Alex-ID: agm097329461 · Space group: Pm (#6)

Basic Information

Formula
Bi8TeRh4
Alex-ID
agm097329461
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
348.73
ų
Cell a
3.4992
Å
Cell b
12.2431
Å
Cell c
9.8844
Å
α angle
55.44
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi8TeRh4
Bi
8.00 · 61.5%
Te
1.00 · 7.7%
Rh
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1443
eV/atom
Formation energy
-0.0917
eV/atom
Corrected total energy
-64.7875
eV
Raw total energy
-64.7875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
7.0619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_774_spg1

Decomposition

Bi4Rh Bi2Rh BiTeRh

Computed at

2025-06-18 08:24:14

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: agm097329461).

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 agm097329461
data_agm097329461
_cell_length_a     3.49918
_cell_length_b     12.24311
_cell_length_c     9.88442
_cell_angle_alpha  55.43986
_cell_angle_beta   90.00899
_cell_angle_gamma  90.00181
_cell_volume       348.72981
_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
  Bi1 Bi 0.80763 0.39085 0.18110 1.00000
  Bi2 Bi 0.80713 0.60366 0.26824 1.00000
  Bi3 Bi 0.30749 0.65417 0.55208 1.00000
  Bi4 Bi 0.80776 0.97565 0.61981 1.00000
  Bi5 Bi 0.80769 0.07702 0.25224 1.00000
  Bi6 Bi 0.30771 0.26528 0.59795 1.00000
  Bi7 Bi 0.30768 0.32998 0.89367 1.00000
  Bi8 Bi 0.30769 0.69804 0.87202 1.00000
  Te1 Te 0.30802 0.00119 0.96566 1.00000
  Rh1 Rh 0.80814 0.85103 0.96318 1.00000
  Rh2 Rh 0.80765 0.53147 0.83255 1.00000
  Rh3 Rh 0.80764 0.43989 0.61448 1.00000
  Rh4 Rh 0.30776 0.18174 0.38703 1.00000
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