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Te8Pd2Pt3Au

Alexandria ALEX

Alex-ID: agm042153246 · Space group: R3m (#160)

Basic Information

Formula
Te8Pd2Pt3Au
Alex-ID
agm042153246
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
372.17
ų
Cell a
8.0966
Å
Cell b
8.0966
Å
Cell c
8.0515
Å
α angle
59.82
°
β angle
120.18
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te8Pd2Pt3Au
Te
8.00 · 57.1%
Pd
2.00 · 14.3%
Pt
3.00 · 21.4%
Au
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-0.3185
eV/atom
Corrected total energy
-61.5190
eV
Raw total energy
-61.5190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

Te2Pd Te2Pd3 Te2Pt Au

Computed at

2025-04-01 14:49:09

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: agm042153246).

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 agm042153246
data_agm042153246
_cell_length_a     8.09661
_cell_length_b     8.09661
_cell_length_c     8.05153
_cell_angle_alpha  59.82251
_cell_angle_beta   120.17749
_cell_angle_gamma  120.01766
_cell_volume       372.17020
_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 0.73933 0.26067 0.21783 1.00000
  Te2 Te 0.26382 0.73618 0.79091 1.00000
  Te3 Te 0.74089 0.25911 0.76433 1.00000
  Te4 Te 0.28291 0.25892 0.76448 1.00000
  Te5 Te 0.74108 0.71709 0.76448 1.00000
  Te6 Te 0.26424 0.29047 0.23790 1.00000
  Te7 Te 0.70953 0.73576 0.23790 1.00000
  Te8 Te 0.26444 0.73556 0.23806 1.00000
  Pd1 Pd 0.87687 0.12313 0.63029 1.00000
  Pd2 Pd 0.50215 0.49785 0.50607 1.00000
  Pt1 Pt 0.50111 0.00109 0.00077 1.00000
  Pt2 Pt 0.99891 0.49889 0.00077 1.00000
  Pt3 Pt 0.50111 0.49889 0.00077 1.00000
  Au1 Au 0.12258 0.87742 0.36733 1.00000
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