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Te3Rh

Alexandria ALEX

Alex-ID: agm005488925 · Space group: I4/mmm (#139)

Basic Information

Formula
Te3Rh
Alex-ID
agm005488925
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
220.63
ų
Cell a
11.8882
Å
Cell b
11.8882
Å
Cell c
11.8882
Å
α angle
158.75
°
β angle
158.75
°
γ angle
30.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3Rh
Te
6.00 · 75.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5806
eV/atom
Formation energy
0.2521
eV/atom
Corrected total energy
-31.5359
eV
Raw total energy
-31.5359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.4408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_968_spg139

Decomposition

Te8Rh3 Te

Computed at

2023-03-19 03:42:13.799152

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: agm005488925).

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 agm005488925
data_agm005488925
_cell_length_a     11.88824
_cell_length_b     11.88824
_cell_length_c     11.88824
_cell_angle_alpha  158.74693
_cell_angle_beta   158.74693
_cell_angle_gamma  30.23392
_cell_volume       220.63313
_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 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.75000 0.25000 0.50000 1.00000
  Te4 Te 0.25000 0.75000 0.50000 1.00000
  Te5 Te 0.87016 0.87016 0.00000 1.00000
  Te6 Te 0.12984 0.12984 0.00000 1.00000
  Rh1 Rh 0.68239 0.68239 0.00000 1.00000
  Rh2 Rh 0.31761 0.31761 0.00000 1.00000
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