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Tl8PdSe4

Alexandria ALEX

Alex-ID: agm097980930 · Space group: P-3m1 (#164)

Basic Information

Formula
Tl8PdSe4
Alex-ID
agm097980930
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
405.85
ų
Cell a
5.3930
Å
Cell b
9.3212
Å
Cell c
9.3219
Å
α angle
119.99
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8PdSe4
Tl
8.00 · 61.5%
Pd
1.00 · 7.7%
Se
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.3021
eV/atom
Corrected total energy
-42.0123
eV
Raw total energy
-42.0123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1437
eV
DOS at Fermi level
1.6687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

Tl2Pd3Se2 Tl2Pd3 Tl2Se

Computed at

2025-06-18 18:37:30

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: agm097980930).

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 agm097980930
data_agm097980930
_cell_length_a     5.39298
_cell_length_b     9.32115
_cell_length_c     9.32188
_cell_angle_alpha  119.99192
_cell_angle_beta   89.99015
_cell_angle_gamma  90.01299
_cell_volume       405.85214
_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
  Tl1 Tl 0.29338 0.17224 0.34575 1.00000
  Tl2 Tl 0.29310 0.17200 0.82650 1.00000
  Tl3 Tl 0.28100 0.66761 0.33381 1.00000
  Tl4 Tl 0.29226 0.65535 0.82753 1.00000
  Tl5 Tl 0.70689 0.34574 0.17277 1.00000
  Tl6 Tl 0.71940 0.33411 0.66723 1.00000
  Tl7 Tl 0.70795 0.82686 0.17161 1.00000
  Tl8 Tl 0.70798 0.82701 0.65542 1.00000
  Pd1 Pd 0.49840 0.00204 0.00134 1.00000
  Se1 Se 0.99902 0.99893 0.99929 1.00000
  Se2 Se 0.99798 0.99999 0.49982 1.00000
  Se3 Se 0.00157 0.49912 0.99982 1.00000
  Se4 Se 0.00108 0.49899 0.49912 1.00000
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