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Pa3SeS2

Alexandria ALEX

Alex-ID: agm005756507 · Space group: I4/mmm (#139)

Basic Information

Formula
Pa3SeS2
Alex-ID
agm005756507
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.61
ų
Cell a
3.9614
Å
Cell b
3.9614
Å
Cell c
8.8420
Å
α angle
102.94
°
β angle
102.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3SeS2
Pa
3.00 · 50.0%
Se
1.00 · 16.7%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-1.6595
eV/atom
Corrected total energy
-50.1985
eV
Raw total energy
-48.8715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
11.8583
Total magnetisation
1.4043
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Pa2SeS PaS

Computed at

2023-08-29 22:20:02.289359

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: agm005756507).

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 agm005756507
data_agm005756507
_cell_length_a     3.96137
_cell_length_b     3.96139
_cell_length_c     8.84198
_cell_angle_alpha  102.93897
_cell_angle_beta   102.93572
_cell_angle_gamma  89.99744
_cell_volume       131.61470
_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 0.93404 0.93599 0.87397 1.00000
  Pa2 Pa 0.26279 0.26399 0.53088 1.00000
  Pa3 Pa 0.60586 0.60706 0.21703 1.00000
  Se1 Se 0.43401 0.43602 0.87396 1.00000
  S1 S 0.09918 0.10038 0.20366 1.00000
  S2 S 0.76947 0.77068 0.54425 1.00000
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