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Te4Rh3

Alexandria ALEX

Alex-ID: agm005487654 · Space group: I4/mmm (#139)

Basic Information

Formula
Te4Rh3
Alex-ID
agm005487654
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
160.61
ų
Cell a
13.2498
Å
Cell b
13.2498
Å
Cell c
13.2498
Å
α angle
164.76
°
β angle
164.76
°
γ angle
21.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4Rh3
Te
4.00 · 57.1%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2443
eV/atom
Formation energy
-0.1479
eV/atom
Corrected total energy
-35.6566
eV
Raw total energy
-35.6566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Te8Rh9 Te2Rh

Computed at

2023-03-18 01:55:24.094405

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: agm005487654).

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 agm005487654
data_agm005487654
_cell_length_a     13.24984
_cell_length_b     13.24984
_cell_length_c     13.24984
_cell_angle_alpha  164.76440
_cell_angle_beta   164.76440
_cell_angle_gamma  21.61085
_cell_volume       160.61123
_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 0.82062 0.82062 0.00000 1.00000
  Te2 Te 0.17938 0.17938 0.00000 1.00000
  Te3 Te 0.55772 0.55772 0.00000 1.00000
  Te4 Te 0.44228 0.44228 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.71918 0.71918 0.00000 1.00000
  Rh3 Rh 0.28082 0.28082 0.00000 1.00000
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