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Te6Pt2Rh

Alexandria ALEX

Alex-ID: agm005689507 · Space group: C2/m (#12)

Basic Information

Formula
Te6Pt2Rh
Alex-ID
agm005689507
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.41
ų
Cell a
4.0994
Å
Cell b
6.3194
Å
Cell c
11.8865
Å
α angle
117.05
°
β angle
90.00
°
γ angle
108.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te6Pt2Rh
Te
6.00 · 66.7%
Pt
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.3743
eV/atom
Corrected total energy
-41.7462
eV
Raw total energy
-41.7462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1739_spg12

Decomposition

Te6Pt2Rh

Computed at

2023-07-09 07:41:25.528289

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: agm005689507).

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 agm005689507
data_agm005689507
_cell_length_a     4.09936
_cell_length_b     6.31943
_cell_length_c     11.88650
_cell_angle_alpha  117.05162
_cell_angle_beta   90.00003
_cell_angle_gamma  108.92592
_cell_volume       255.40579
_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 0.99763 0.99526 0.72270 1.00000
  Te2 Te 0.66780 0.33561 0.06163 1.00000
  Te3 Te 0.33220 0.66439 0.93837 1.00000
  Te4 Te 0.66240 0.32480 0.60459 1.00000
  Te5 Te 0.33760 0.67520 0.39541 1.00000
  Te6 Te 0.00237 0.00474 0.27730 1.00000
  Pt1 Pt 0.66515 0.33031 0.83289 1.00000
  Pt2 Pt 0.33485 0.66969 0.16711 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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