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PaTeSI

Alexandria ALEX

Alex-ID: agm005189824 · Space group: R3m (#160)

Basic Information

Formula
PaTeSI
Alex-ID
agm005189824
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
140.42
ų
Cell a
4.5145
Å
Cell b
4.5145
Å
Cell c
8.3625
Å
α angle
90.12
°
β angle
105.59
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTeSI
Pa
1.00 · 25.0%
Te
1.00 · 25.0%
S
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
-1.1394
eV/atom
Corrected total energy
-22.8756
eV
Raw total energy
-22.2121
eV

Electronic Structure

Indirect band gap
0.5305
eV
Direct band gap
0.6719
eV
DOS at Fermi level
-0.3668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_778_spg160

Decomposition

Pa2SI8 PaTeS PaS2I PaTe3

Computed at

2022-07-10 19:04:51.132046

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: agm005189824).

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 agm005189824
data_agm005189824
_cell_length_a     4.51446
_cell_length_b     4.51446
_cell_length_c     8.36251
_cell_angle_alpha  90.11685
_cell_angle_beta   105.58873
_cell_angle_gamma  119.89622
_cell_volume       140.41695
_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 0.82309 0.27553 0.09862 1.00000
  Te1 Te 0.00116 0.86415 0.86532 1.00000
  S1 S 0.51324 0.62108 0.13432 1.00000
  I1 I 0.35462 0.04366 0.39828 1.00000
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