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Sb(TeRh4)2

Alexandria ALEX

Alex-ID: agm005947166 · Space group: Immm (#71)

Basic Information

Formula
Sb(TeRh4)2
Alex-ID
agm005947166
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
180.98
ų
Cell a
4.0781
Å
Cell b
7.2417
Å
Cell c
7.4041
Å
α angle
119.28
°
β angle
105.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb(TeRh4)2
Sb
1.00 · 9.1%
Te
2.00 · 18.2%
Rh
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-0.1451
eV/atom
Corrected total energy
-70.8137
eV
Raw total energy
-70.8137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

SbTeRh3 Te8Rh9 Rh

Computed at

2023-09-29 19:31:58

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: agm005947166).

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 agm005947166
data_agm005947166
_cell_length_a     4.07809
_cell_length_b     7.24170
_cell_length_c     7.40414
_cell_angle_alpha  119.27684
_cell_angle_beta   105.98537
_cell_angle_gamma  90.00001
_cell_volume       180.97554
_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
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.17331 0.67331 0.34662 1.00000
  Te2 Te 0.82669 0.32669 0.65338 1.00000
  Rh1 Rh 0.66806 0.90545 0.33611 1.00000
  Rh2 Rh 0.33194 0.56934 0.66388 1.00000
  Rh3 Rh 0.14555 0.14555 0.29111 1.00000
  Rh4 Rh 1.00000 0.29145 0.00000 1.00000
  Rh5 Rh 0.85445 0.85445 0.70889 1.00000
  Rh6 Rh 0.66806 0.43066 0.33612 1.00000
  Rh7 Rh 0.33194 0.09455 0.66389 1.00000
  Rh8 Rh 1.00000 0.70855 1.00000 1.00000
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