Navigation

HEAS Data Platform · Materials Science Database

TePd5Se8

Alexandria ALEX

Alex-ID: agm006114904 · Space group: Cm (#8)

Basic Information

Formula
TePd5Se8
Alex-ID
agm006114904
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
313.88
ų
Cell a
3.7707
Å
Cell b
8.7070
Å
Cell c
10.0509
Å
α angle
104.18
°
β angle
100.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePd5Se8
Te
1.00 · 7.1%
Pd
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.2019
eV/atom
Corrected total energy
-59.8579
eV
Raw total energy
-59.8579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
6.6595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

PdSe2 TePdSe Te2Pd3

Computed at

2023-08-11 07:39:11.521607

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: agm006114904).

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 agm006114904
data_agm006114904
_cell_length_a     3.77065
_cell_length_b     8.70701
_cell_length_c     10.05085
_cell_angle_alpha  104.18352
_cell_angle_beta   100.81147
_cell_angle_gamma  90.00001
_cell_volume       313.87647
_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 0.49581 0.57438 0.99161 1.00000
  Pd1 Pd 0.29864 0.66782 0.59728 1.00000
  Pd2 Pd 0.69995 0.33028 0.39990 1.00000
  Pd3 Pd 0.34189 0.02577 0.68379 1.00000
  Pd4 Pd 0.65998 0.97468 0.31997 1.00000
  Pd5 Pd 0.99983 0.98568 0.99967 1.00000
  Se1 Se 0.23514 0.16136 0.47027 1.00000
  Se2 Se 0.76634 0.85779 0.53267 1.00000
  Se3 Se 0.17376 0.50118 0.34752 1.00000
  Se4 Se 0.82473 0.49558 0.64946 1.00000
  Se5 Se 0.08466 0.80336 0.16932 1.00000
  Se6 Se 0.91671 0.16339 0.83342 1.00000
  Se7 Se 0.43058 0.81538 0.86117 1.00000
  Se8 Se 0.57197 0.14334 0.14395 1.00000
Get direct link