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Te4Pd3Se2

Alexandria ALEX

Alex-ID: agm005653065 · Space group: P-6m2 (#187)

Basic Information

Formula
Te4Pd3Se2
Alex-ID
agm005653065
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
246.36
ų
Cell a
3.7906
Å
Cell b
3.7906
Å
Cell c
19.7975
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4Pd3Se2
Te
4.00 · 44.4%
Pd
3.00 · 33.3%
Se
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2089
eV/atom
Formation energy
-0.1051
eV/atom
Corrected total energy
-36.0725
eV
Raw total energy
-36.0725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
4.0387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1286_spg187

Decomposition

Te2Pd TePdSe

Computed at

2023-06-28 06:29:17.721519

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: agm005653065).

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 agm005653065
data_agm005653065
_cell_length_a     3.79064
_cell_length_b     3.79064
_cell_length_c     19.79749
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       246.35719
_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 0.66667 0.33333 0.37201 1.00000
  Te2 Te 0.66667 0.33333 0.79203 1.00000
  Te3 Te 0.66667 0.33333 0.20797 1.00000
  Te4 Te 0.66667 0.33333 0.62799 1.00000
  Pd1 Pd 0.00000 0.00000 0.28873 1.00000
  Pd2 Pd 1.00000 0.00000 0.71127 1.00000
  Pd3 Pd 0.66667 0.33333 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.92903 1.00000
  Se2 Se 1.00000 0.00000 0.07097 1.00000
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