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Pa4Se5S2

Alexandria ALEX

Alex-ID: agm005664535 · Space group: C2/m (#12)

Basic Information

Formula
Pa4Se5S2
Alex-ID
agm005664535
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.25
ų
Cell a
3.8531
Å
Cell b
7.7574
Å
Cell c
9.1849
Å
α angle
99.34
°
β angle
102.11
°
γ angle
75.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4Se5S2
Pa
4.00 · 36.4%
Se
5.00 · 45.5%
S
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-1.5190
eV/atom
Corrected total energy
-80.4115
eV
Raw total energy
-79.0846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
13.2947
Total magnetisation
4.6561
μB

Additional Information

Prototype ID

A2B4C5_35_spg12

Decomposition

PaSe2 Pa2Se2S PaSeS

Computed at

2023-06-24 08:42:54.278437

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: agm005664535).

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 agm005664535
data_agm005664535
_cell_length_a     3.85305
_cell_length_b     7.75745
_cell_length_c     9.18485
_cell_angle_alpha  99.33937
_cell_angle_beta   102.10598
_cell_angle_gamma  75.62008
_cell_volume       258.25311
_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 0.14785 0.27515 0.57090 1.00000
  Pa2 Pa 0.91018 0.26922 0.08960 1.00000
  Pa3 Pa 0.85215 0.72485 0.42910 1.00000
  Pa4 Pa 0.08982 0.73078 0.91040 1.00000
  Se1 Se 0.82368 0.02335 0.67072 1.00000
  Se2 Se 0.17632 0.97665 0.32928 1.00000
  Se3 Se 0.52889 0.60434 0.66217 1.00000
  Se4 Se 0.50000 0.00000 0.00000 1.00000
  Se5 Se 0.47111 0.39566 0.33783 1.00000
  S1 S 0.25731 0.36797 0.88255 1.00000
  S2 S 0.74269 0.63203 0.11745 1.00000
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