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Te4Pd2Rh

Alexandria ALEX

Alex-ID: agm044228417 · Space group: P-1 (#2)

Basic Information

Formula
Te4Pd2Rh
Alex-ID
agm044228417
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
166.74
ų
Cell a
4.2481
Å
Cell b
6.6131
Å
Cell c
6.5196
Å
α angle
111.46
°
β angle
101.97
°
γ angle
85.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4Pd2Rh
Te
4.00 · 57.1%
Pd
2.00 · 28.6%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.3587
eV/atom
Corrected total energy
-32.8146
eV
Raw total energy
-32.8146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_434_spg38

Decomposition

Te6Pd2Rh Te2Pd3 Te2Rh

Computed at

2025-05-22 11:43:48

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: agm044228417).

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 agm044228417
data_agm044228417
_cell_length_a     4.24807
_cell_length_b     6.61307
_cell_length_c     6.51958
_cell_angle_alpha  111.46287
_cell_angle_beta   101.97147
_cell_angle_gamma  85.34116
_cell_volume       166.74238
_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 0.95933 0.57057 0.79232 1.00000
  Te2 Te 0.04067 0.42943 0.20768 1.00000
  Te3 Te 0.58281 0.97989 0.25684 1.00000
  Te4 Te 0.41719 0.02011 0.74316 1.00000
  Pd1 Pd 0.58699 0.65694 0.41835 1.00000
  Pd2 Pd 0.41301 0.34306 0.58165 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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