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Te6PtRh2

Alexandria ALEX

Alex-ID: agm005756097 · Space group: P-31m (#162)

Basic Information

Formula
Te6PtRh2
Alex-ID
agm005756097
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
225.84
ų
Cell a
5.3522
Å
Cell b
6.9802
Å
Cell c
6.9802
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te6PtRh2
Te
6.00 · 66.7%
Pt
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.4078
eV/atom
Corrected total energy
-43.3111
eV
Raw total energy
-43.3110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.0339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1511_spg162

Decomposition

Te6Pt2Rh Te2Rh

Computed at

2023-07-09 06:49:18.916824

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: agm005756097).

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 agm005756097
data_agm005756097
_cell_length_a     5.35220
_cell_length_b     6.98016
_cell_length_c     6.98016
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.83605
_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 0.24910 0.66160 1.00000 1.00000
  Te2 Te 0.24910 0.33840 0.33840 1.00000
  Te3 Te 0.24910 0.00000 0.66160 1.00000
  Te4 Te 0.75090 0.33840 0.00000 1.00000
  Te5 Te 0.75090 0.66160 0.66160 1.00000
  Te6 Te 0.75090 1.00000 0.33840 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.33333 0.66667 1.00000
  Rh2 Rh 0.50000 0.66667 0.33333 1.00000
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