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Te4Pd3

Alexandria ALEX

Alex-ID: agm002179556 · Space group: C2/m (#12)

Basic Information

Formula
Te4Pd3
Alex-ID
agm002179556
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.93
ų
Cell a
4.2254
Å
Cell b
6.9079
Å
Cell c
7.0429
Å
α angle
119.80
°
β angle
90.04
°
γ angle
107.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4Pd3
Te
4.00 · 57.1%
Pd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.3469
eV/atom
Corrected total energy
-30.5738
eV
Raw total energy
-30.5738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
3.0300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_0_spg12

Decomposition

Te2Pd Te2Pd3

Computed at

2018-05-31 10:49:52

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: agm002179556).

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 agm002179556
data_agm002179556
_cell_length_a     4.22538
_cell_length_b     6.90790
_cell_length_c     7.04286
_cell_angle_alpha  119.79920
_cell_angle_beta   90.03817
_cell_angle_gamma  107.79606
_cell_volume       166.93263
_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 0.88602 0.77185 0.53918 1.00000
  Te2 Te 0.11398 0.22815 0.46082 1.00000
  Te3 Te 0.63616 0.27306 0.98283 1.00000
  Te4 Te 0.36384 0.72694 0.01717 1.00000
  Pd1 Pd 0.73802 0.47624 0.72200 1.00000
  Pd2 Pd 0.26198 0.52376 0.27800 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
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