Navigation

HEAS Data Platform · Materials Science Database

Te6Pd2Rh

Alexandria ALEX

Alex-ID: agm005690102 · Space group: C2/m (#12)

Basic Information

Formula
Te6Pd2Rh
Alex-ID
agm005690102
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.83
ų
Cell a
4.1368
Å
Cell b
6.2845
Å
Cell c
12.5758
Å
α angle
121.29
°
β angle
90.00
°
γ angle
109.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te6Pd2Rh
Te
6.00 · 66.7%
Pd
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.3233
eV/atom
Corrected total energy
-39.4965
eV
Raw total energy
-39.4964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2169_spg12

Decomposition

Te6Pd2Rh

Computed at

2023-07-09 07:38:42.123619

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: agm005690102).

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 agm005690102
data_agm005690102
_cell_length_a     4.13683
_cell_length_b     6.28446
_cell_length_c     12.57583
_cell_angle_alpha  121.29277
_cell_angle_beta   89.99999
_cell_angle_gamma  109.21608
_cell_volume       257.82592
_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 0.99235 0.98470 0.70760 1.00000
  Te2 Te 0.65980 0.31959 0.04464 1.00000
  Te3 Te 0.34020 0.68041 0.95536 1.00000
  Te4 Te 0.66838 0.33677 0.61780 1.00000
  Te5 Te 0.33162 0.66323 0.38220 1.00000
  Te6 Te 0.00765 0.01530 0.29240 1.00000
  Pd1 Pd 0.66625 0.33250 0.83203 1.00000
  Pd2 Pd 0.33375 0.66750 0.16797 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
Get direct link