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TePd4

Alexandria ALEX

Alex-ID: agm005237722 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
TePd4
Alex-ID
agm005237722
Elements
2
Sites
25
Space group
F-43m (#216)
Crystal system
cubic
Volume
487.98
ų
Cell a
8.8370
Å
Cell b
8.8370
Å
Cell c
8.8370
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePd4
Te
5.00 · 20.0%
Pd
20.00 · 80.0%

Energy & Stability

Energy above hull
0.2240
eV/atom
Formation energy
-0.0023
eV/atom
Corrected total energy
-119.6216
eV
Raw total energy
-119.6216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1412
eV
DOS at Fermi level
17.1644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_1586_spg216

Decomposition

Te3Pd13 Te7Pd20

Computed at

2023-05-10 12:06:54.594036

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: agm005237722).

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 agm005237722
data_agm005237722
_cell_length_a     8.83701
_cell_length_b     8.83701
_cell_length_c     8.83701
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       487.97888
_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 0.25000 0.25000 0.25000 1.00000
  Te2 Te 0.11649 0.62784 0.62784 1.00000
  Te3 Te 0.62784 0.11649 0.62784 1.00000
  Te4 Te 0.62784 0.62784 0.62784 1.00000
  Te5 Te 0.62784 0.62784 0.11649 1.00000
  Pd1 Pd 0.90088 0.36637 0.36637 1.00000
  Pd2 Pd 0.36637 0.90088 0.36637 1.00000
  Pd3 Pd 0.36637 0.36637 0.36637 1.00000
  Pd4 Pd 0.36637 0.36637 0.90088 1.00000
  Pd5 Pd 0.24156 0.91948 0.91948 1.00000
  Pd6 Pd 0.91948 0.24156 0.91948 1.00000
  Pd7 Pd 0.91948 0.91948 0.91948 1.00000
  Pd8 Pd 0.91948 0.91948 0.24156 1.00000
  Pd9 Pd 0.73868 0.26132 0.73868 1.00000
  Pd10 Pd 0.73868 0.26132 0.26132 1.00000
  Pd11 Pd 0.73868 0.73868 0.26132 1.00000
  Pd12 Pd 0.26132 0.73868 0.26132 1.00000
  Pd13 Pd 0.26132 0.73868 0.73868 1.00000
  Pd14 Pd 0.26132 0.26132 0.73868 1.00000
  Pd15 Pd 0.50967 0.99033 0.50967 1.00000
  Pd16 Pd 0.50967 0.99033 0.99033 1.00000
  Pd17 Pd 0.50967 0.50967 0.99033 1.00000
  Pd18 Pd 0.99033 0.50967 0.99033 1.00000
  Pd19 Pd 0.99033 0.50967 0.50967 1.00000
  Pd20 Pd 0.99033 0.99033 0.50967 1.00000
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