Navigation

HEAS Data Platform · Materials Science Database

Te5(PPd6)2

Alexandria ALEX

Alex-ID: agm003370283 · Space group: C2/m (#12)

Basic Information

Formula
Te5(PPd6)2
Alex-ID
agm003370283
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.19
ų
Cell a
7.0666
Å
Cell b
7.3583
Å
Cell c
8.5807
Å
α angle
100.89
°
β angle
90.00
°
γ angle
118.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te5(PPd6)2
Te
5.00 · 26.3%
P
2.00 · 10.5%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
-0.2769
eV/atom
Corrected total energy
-94.1040
eV
Raw total energy
-94.1040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
9.1999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_119_spg12

Decomposition

Te2Pd3 Te2Pd PPd3

Computed at

2022-02-07 10:12:20.227384

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: agm003370283).

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 agm003370283
data_agm003370283
_cell_length_a     7.06660
_cell_length_b     7.35829
_cell_length_c     8.58069
_cell_angle_alpha  100.88954
_cell_angle_beta   90.00000
_cell_angle_gamma  118.69710
_cell_volume       382.19084
_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 0.35603 0.71206 0.60070 1.00000
  Te2 Te 0.28985 0.57971 0.19090 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.71015 0.42029 0.80910 1.00000
  Te5 Te 0.64397 0.28794 0.39930 1.00000
  P1 P 0.80871 1.00000 0.00000 1.00000
  P2 P 0.19129 0.00000 1.00000 1.00000
  Pd1 Pd 0.91525 0.83050 0.16369 1.00000
  Pd2 Pd 0.13022 0.65716 0.90814 1.00000
  Pd3 Pd 0.52694 0.65716 0.90814 1.00000
  Pd4 Pd 0.02066 0.64182 0.39457 1.00000
  Pd5 Pd 0.62116 0.64182 0.39457 1.00000
  Pd6 Pd 0.51484 0.02968 0.84888 1.00000
  Pd7 Pd 0.48516 0.97032 0.15112 1.00000
  Pd8 Pd 0.97934 0.35818 0.60543 1.00000
  Pd9 Pd 0.37884 0.35818 0.60543 1.00000
  Pd10 Pd 0.86978 0.34284 0.09186 1.00000
  Pd11 Pd 0.47306 0.34284 0.09186 1.00000
  Pd12 Pd 0.08475 0.16950 0.83631 1.00000
Get direct link