Navigation

HEAS Data Platform · Materials Science Database

Pa6P2Se3S

Alexandria ALEX

Alex-ID: agm045285055 · Space group: C2/m (#12)

Basic Information

Formula
Pa6P2Se3S
Alex-ID
agm045285055
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.92
ų
Cell a
6.8477
Å
Cell b
6.8477
Å
Cell c
7.1940
Å
α angle
80.78
°
β angle
80.78
°
γ angle
121.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6P2Se3S
Pa
6.00 · 50.0%
P
2.00 · 16.7%
Se
3.00 · 25.0%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.3945
eV/atom
Corrected total energy
-99.1446
eV
Raw total energy
-98.4811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
20.4656
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Pa8P3Se4S Pa4PSe2S

Computed at

2024-11-13 10:47:35.409946

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: agm045285055).

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 agm045285055
data_agm045285055
_cell_length_a     6.84771
_cell_length_b     6.84771
_cell_length_c     7.19402
_cell_angle_alpha  80.78157
_cell_angle_beta   80.78157
_cell_angle_gamma  121.14978
_cell_volume       272.91800
_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 0.59234 0.92414 0.22960 1.00000
  Pa2 Pa 0.74600 0.74600 0.76872 1.00000
  Pa3 Pa 0.40766 0.07586 0.77040 1.00000
  Pa4 Pa 0.92414 0.59234 0.22960 1.00000
  Pa5 Pa 0.25400 0.25400 0.23128 1.00000
  Pa6 Pa 0.07586 0.40766 0.77040 1.00000
  P1 P 0.66610 0.33390 0.00000 1.00000
  P2 P 0.33390 0.66610 0.00000 1.00000
  Se1 Se 0.83143 0.16857 0.50000 1.00000
  Se2 Se 0.16857 0.83143 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
Get direct link