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PaTl3Se4

Alexandria ALEX

Alex-ID: agm047495012 · Space group: P2/c (#13)

Basic Information

Formula
PaTl3Se4
Alex-ID
agm047495012
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
519.77
ų
Cell a
7.5002
Å
Cell b
8.0683
Å
Cell c
9.0984
Å
α angle
89.89
°
β angle
89.96
°
γ angle
70.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTl3Se4
Pa
2.00 · 12.5%
Tl
6.00 · 37.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8579
eV/atom
Corrected total energy
-74.9361
eV
Raw total energy
-74.9361
eV

Electronic Structure

Indirect band gap
1.1163
eV
Direct band gap
1.1163
eV
DOS at Fermi level
-0.0105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

PaTl3Se4

Computed at

2025-01-07 00:38:03

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: agm047495012).

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 agm047495012
data_agm047495012
_cell_length_a     7.50022
_cell_length_b     8.06833
_cell_length_c     9.09844
_cell_angle_alpha  89.89311
_cell_angle_beta   89.96186
_cell_angle_gamma  70.73934
_cell_volume       519.76642
_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
  Pa1 Pa 0.25003 0.99984 0.11892 1.00000
  Pa2 Pa 0.74997 0.00016 0.88108 1.00000
  Tl1 Tl 0.25056 0.99979 0.60992 1.00000
  Tl2 Tl 0.74944 0.00021 0.39008 1.00000
  Tl3 Tl 0.24701 0.50297 0.39402 1.00000
  Tl4 Tl 0.25026 0.50046 0.88038 1.00000
  Tl5 Tl 0.75299 0.49703 0.60598 1.00000
  Tl6 Tl 0.74974 0.49954 0.11962 1.00000
  Se1 Se 0.04153 0.22174 0.32807 1.00000
  Se2 Se 0.50190 0.19695 0.10319 1.00000
  Se3 Se 0.54134 0.22279 0.67165 1.00000
  Se4 Se 0.00191 0.19728 0.89632 1.00000
  Se5 Se 0.99809 0.80272 0.10368 1.00000
  Se6 Se 0.45866 0.77721 0.32835 1.00000
  Se7 Se 0.49810 0.80305 0.89681 1.00000
  Se8 Se 0.95847 0.77826 0.67193 1.00000
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