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Te2Pd8Se

Alexandria ALEX

Alex-ID: agm005990004 · Space group: Immm (#71)

Basic Information

Formula
Te2Pd8Se
Alex-ID
agm005990004
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
192.66
ų
Cell a
4.2323
Å
Cell b
7.5644
Å
Cell c
7.4161
Å
α angle
120.66
°
β angle
106.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Pd8Se
Te
2.00 · 18.2%
Pd
8.00 · 72.7%
Se
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.1823
eV/atom
Corrected total energy
-53.3221
eV
Raw total energy
-53.3221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
6.9228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

Te3Pd13 Pd3Se2 Te7Pd20

Computed at

2023-09-30 02:13:02

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: agm005990004).

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 agm005990004
data_agm005990004
_cell_length_a     4.23226
_cell_length_b     7.56440
_cell_length_c     7.41610
_cell_angle_alpha  120.66450
_cell_angle_beta   106.57936
_cell_angle_gamma  89.99999
_cell_volume       192.65958
_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 0.18675 0.68675 0.37351 1.00000
  Te2 Te 0.81325 0.31325 0.62649 1.00000
  Pd1 Pd 0.65947 0.89035 0.31894 1.00000
  Pd2 Pd 0.34053 0.57143 0.68106 1.00000
  Pd3 Pd 0.14001 0.14001 0.28003 1.00000
  Pd4 Pd 1.00000 0.30941 1.00000 1.00000
  Pd5 Pd 0.85999 0.85999 0.71997 1.00000
  Pd6 Pd 0.65947 0.42857 0.31894 1.00000
  Pd7 Pd 0.34053 0.10964 0.68106 1.00000
  Pd8 Pd 1.00000 0.69059 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
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