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Pa6P2SeS3

Alexandria ALEX

Alex-ID: agm042290986 · Space group: C2/m (#12)

Basic Information

Formula
Pa6P2SeS3
Alex-ID
agm042290986
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.78
ų
Cell a
6.9648
Å
Cell b
6.9648
Å
Cell c
6.5938
Å
α angle
79.91
°
β angle
79.91
°
γ angle
119.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6P2SeS3
Pa
6.00 · 50.0%
P
2.00 · 16.7%
Se
1.00 · 8.3%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.6239
eV/atom
Corrected total energy
-103.1721
eV
Raw total energy
-101.1817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
17.5503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Pa4PS3 Pa2PSe

Computed at

2024-08-24 23:45:26.217131

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: agm042290986).

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 agm042290986
data_agm042290986
_cell_length_a     6.96476
_cell_length_b     6.96476
_cell_length_c     6.59376
_cell_angle_alpha  79.90621
_cell_angle_beta   79.90621
_cell_angle_gamma  119.56914
_cell_volume       260.77767
_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 0.57055 0.91316 0.26013 1.00000
  Pa2 Pa 0.74322 0.74322 0.74176 1.00000
  Pa3 Pa 0.42945 0.08684 0.73987 1.00000
  Pa4 Pa 0.91316 0.57055 0.26013 1.00000
  Pa5 Pa 0.25678 0.25678 0.25824 1.00000
  Pa6 Pa 0.08684 0.42945 0.73987 1.00000
  P1 P 0.66722 0.33278 0.00000 1.00000
  P2 P 0.33278 0.66722 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.83699 0.16301 0.50000 1.00000
  S2 S 0.16301 0.83699 0.50000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
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