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Tl5PSe8

Alexandria ALEX

Alex-ID: agm006116659 · Space group: I-4 (#82)

Basic Information

Formula
Tl5PSe8
Alex-ID
agm006116659
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
464.02
ų
Cell a
8.8543
Å
Cell b
8.8543
Å
Cell c
8.8543
Å
α angle
123.29
°
β angle
123.29
°
γ angle
84.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5PSe8
Tl
5.00 · 35.7%
P
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
-0.1096
eV/atom
Corrected total energy
-46.7002
eV
Raw total energy
-46.7002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0571
eV
DOS at Fermi level
5.4202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_73_spg82

Decomposition

Tl2Se5 Tl3PSe4 Tl2Se

Computed at

2023-08-11 08:02:11.071841

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: agm006116659).

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 agm006116659
data_agm006116659
_cell_length_a     8.85431
_cell_length_b     8.85431
_cell_length_c     8.85431
_cell_angle_alpha  123.28881
_cell_angle_beta   123.28883
_cell_angle_gamma  84.39212
_cell_volume       464.01931
_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 0.82478 0.27832 0.83453 1.00000
  Tl2 Tl 0.72168 0.55621 0.54646 1.00000
  Tl3 Tl 0.44379 0.99024 0.16547 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Tl5 Tl 0.00976 0.17522 0.45354 1.00000
  P1 P 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.11661 0.80223 0.23140 1.00000
  Se2 Se 0.19777 0.42917 0.31438 1.00000
  Se3 Se 0.79031 0.91092 0.43981 1.00000
  Se4 Se 0.08908 0.52889 0.87939 1.00000
  Se5 Se 0.64950 0.20969 0.12061 1.00000
  Se6 Se 0.11478 0.88339 0.68562 1.00000
  Se7 Se 0.57083 0.88522 0.76860 1.00000
  Se8 Se 0.47111 0.35050 0.56019 1.00000
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