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TeRh3

Alexandria ALEX

Alex-ID: agm005492393 · Space group: I4/mmm (#139)

Basic Information

Formula
TeRh3
Alex-ID
agm005492393
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
126.81
ų
Cell a
8.4703
Å
Cell b
8.4703
Å
Cell c
8.4703
Å
α angle
152.79
°
β angle
152.79
°
γ angle
38.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeRh3
Te
2.00 · 25.0%
Rh
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1763
eV/atom
Formation energy
-0.0122
eV/atom
Corrected total energy
-50.4899
eV
Raw total energy
-50.4899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Te8Rh9 Rh

Computed at

2023-03-19 03:38:18.628620

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: agm005492393).

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 agm005492393
data_agm005492393
_cell_length_a     8.47032
_cell_length_b     8.47032
_cell_length_c     8.47032
_cell_angle_alpha  152.79403
_cell_angle_beta   152.79403
_cell_angle_gamma  38.85487
_cell_volume       126.80864
_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 0.63088 0.63088 0.00000 1.00000
  Te2 Te 0.36912 0.36912 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.75000 0.25000 0.50000 1.00000
  Rh4 Rh 0.25000 0.75000 0.50000 1.00000
  Rh5 Rh 0.88056 0.88056 0.00000 1.00000
  Rh6 Rh 0.11944 0.11944 0.00000 1.00000
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