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Te4PdAu2

Alexandria ALEX

Alex-ID: agm096082425 · Space group: P-1 (#2)

Basic Information

Formula
Te4PdAu2
Alex-ID
agm096082425
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
199.67
ų
Cell a
4.1380
Å
Cell b
7.9313
Å
Cell c
6.8487
Å
α angle
79.13
°
β angle
105.06
°
γ angle
112.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4PdAu2
Te
4.00 · 57.1%
Pd
1.00 · 14.3%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.1547
eV/atom
Corrected total energy
-25.3973
eV
Raw total energy
-25.3973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1547
eV
DOS at Fermi level
1.8894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_165_spg2

Decomposition

Te2Pd TeAu

Computed at

2025-04-11 11:49:42

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: agm096082425).

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 agm096082425
data_agm096082425
_cell_length_a     4.13799
_cell_length_b     7.93132
_cell_length_c     6.84871
_cell_angle_alpha  79.12778
_cell_angle_beta   105.05585
_cell_angle_gamma  112.39432
_cell_volume       199.67299
_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 0.30474 0.34300 0.81740 1.00000
  Te2 Te 0.05044 0.19134 0.30612 1.00000
  Te3 Te 0.94956 0.80866 0.69388 1.00000
  Te4 Te 0.69526 0.65700 0.18260 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
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