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Te5Rh

Alexandria ALEX

Alex-ID: agm005447610 · Space group: Cmmm (#65)

Basic Information

Formula
Te5Rh
Alex-ID
agm005447610
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
176.73
ų
Cell a
7.4956
Å
Cell b
7.4956
Å
Cell c
5.9841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te5Rh
Te
5.00 · 83.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.1205
eV/atom
Corrected total energy
-23.7828
eV
Raw total energy
-23.7828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_269_spg38

Decomposition

Te8Rh3 Te

Computed at

2023-03-21 18:58:26.864089

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: agm005447610).

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 agm005447610
data_agm005447610
_cell_length_a     7.49558
_cell_length_b     7.49558
_cell_length_c     5.98409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.28739
_cell_volume       176.73120
_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 0.37953 0.62047 0.00000 1.00000
  Te2 Te 0.62047 0.37953 0.00000 1.00000
  Te3 Te 0.34225 0.65775 0.50000 1.00000
  Te4 Te 0.65775 0.34225 0.50000 1.00000
  Te5 Te 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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