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TePd5Au2

Alexandria ALEX

Alex-ID: agm005963396 · Space group: I4/mmm (#139)

Basic Information

Formula
TePd5Au2
Alex-ID
agm005963396
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
134.51
ų
Cell a
4.1565
Å
Cell b
4.1565
Å
Cell c
8.3218
Å
α angle
104.46
°
β angle
104.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePd5Au2
Te
1.00 · 12.5%
Pd
5.00 · 62.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.1568
eV/atom
Corrected total energy
-36.9150
eV
Raw total energy
-36.9150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_554_spg139

Decomposition

PdAu Te(Pd4Au)2 Te7Pd20

Computed at

2023-09-03 11:55:50

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: agm005963396).

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 agm005963396
data_agm005963396
_cell_length_a     4.15651
_cell_length_b     4.15651
_cell_length_c     8.32177
_cell_angle_alpha  104.46195
_cell_angle_beta   104.46199
_cell_angle_gamma  89.99999
_cell_volume       134.50648
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.87668 0.37668 0.75336 1.00000
  Pd3 Pd 0.37668 0.87668 0.75336 1.00000
  Pd4 Pd 0.12332 0.62332 0.24664 1.00000
  Pd5 Pd 0.62332 0.12332 0.24664 1.00000
  Au1 Au 0.74903 0.74903 0.49805 1.00000
  Au2 Au 0.25097 0.25097 0.50195 1.00000
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