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PaTe6Pd5

Alexandria ALEX

Alex-ID: agm003676948 · Space group: C2/m (#12)

Basic Information

Formula
PaTe6Pd5
Alex-ID
agm003676948
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.45
ų
Cell a
7.0064
Å
Cell b
7.0372
Å
Cell c
6.9426
Å
α angle
59.55
°
β angle
80.63
°
γ angle
71.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTe6Pd5
Pa
1.00 · 8.3%
Te
6.00 · 50.0%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.3990
eV/atom
Corrected total energy
-59.1012
eV
Raw total energy
-59.1012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0966
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

PaTe3 PaPd5 Te2Pd3

Computed at

2022-04-10 01:10:25.770396

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: agm003676948).

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 agm003676948
data_agm003676948
_cell_length_a     7.00644
_cell_length_b     7.03716
_cell_length_c     6.94260
_cell_angle_alpha  59.54839
_cell_angle_beta   80.63052
_cell_angle_gamma  71.26295
_cell_volume       279.45042
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.73912 0.08864 0.35751 1.00000
  Te2 Te 0.26088 0.55385 0.35751 1.00000
  Te3 Te 0.25605 0.27518 1.00000 1.00000
  Te4 Te 0.74395 0.72482 0.00000 1.00000
  Te5 Te 0.73912 0.44615 0.64249 1.00000
  Te6 Te 0.26088 0.91136 0.64249 1.00000
  Pd1 Pd 0.50000 0.14921 0.70157 1.00000
  Pd2 Pd 0.00000 0.32996 0.34008 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 1.00000 0.67004 0.65992 1.00000
  Pd5 Pd 0.50000 0.85079 0.29843 1.00000
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