Navigation

HEAS Data Platform · Materials Science Database

TeRh5

Alexandria ALEX

Alex-ID: agm005478432 · Space group: Cmmm (#65)

Basic Information

Formula
TeRh5
Alex-ID
agm005478432
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
91.14
ų
Cell a
6.1452
Å
Cell b
6.1452
Å
Cell c
3.9493
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeRh5
Te
1.00 · 16.7%
Rh
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
0.0078
eV/atom
Corrected total energy
-39.8521
eV
Raw total energy
-39.8521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

Te8Rh9 Rh

Computed at

2023-03-21 18:42:46.501059

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: agm005478432).

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 agm005478432
data_agm005478432
_cell_length_a     6.14516
_cell_length_b     6.14516
_cell_length_c     3.94927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.32894
_cell_volume       91.14120
_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
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.32984 0.67016 0.50000 1.00000
  Rh2 Rh 0.16559 0.83441 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.83441 0.16559 0.00000 1.00000
  Rh5 Rh 0.67016 0.32984 0.50000 1.00000
Get direct link