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Pa3S3F4

Alexandria ALEX

Alex-ID: agm003374965 · Space group: I-43d (#220)

Basic Information

Formula
Pa3S3F4
Alex-ID
agm003374965
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
376.99
ų
Cell a
7.8822
Å
Cell b
7.8822
Å
Cell c
7.8822
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3S3F4
Pa
6.00 · 30.0%
S
6.00 · 30.0%
F
8.00 · 40.0%

Energy & Stability

Energy above hull
0.2258
eV/atom
Formation energy
-2.8969
eV/atom
Corrected total energy
-151.0588
eV
Raw total energy
-147.0780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.3411
Total magnetisation
10.0013
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Pa2S3 PaF4

Computed at

2022-02-08 22:23:07.841529

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: agm003374965).

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 agm003374965
data_agm003374965
_cell_length_a     7.88225
_cell_length_b     7.88225
_cell_length_c     7.88225
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       376.98836
_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 0.12500 0.75000 0.37500 1.00000
  Pa2 Pa 0.37500 0.25000 0.12500 1.00000
  Pa3 Pa 0.62500 0.87500 0.25000 1.00000
  Pa4 Pa 0.87500 0.62500 0.75000 1.00000
  Pa5 Pa 0.25000 0.37500 0.62500 1.00000
  Pa6 Pa 0.75000 0.12500 0.87500 1.00000
  S1 S 0.62500 0.75000 0.87500 1.00000
  S2 S 0.87500 0.25000 0.62500 1.00000
  S3 S 0.12500 0.37500 0.25000 1.00000
  S4 S 0.37500 0.12500 0.75000 1.00000
  S5 S 0.25000 0.87500 0.12500 1.00000
  S6 S 0.75000 0.62500 0.37500 1.00000
  F1 F 0.00000 1.00000 0.35185 1.00000
  F2 F 0.50000 0.35185 0.50000 1.00000
  F3 F 0.64815 0.14815 0.14815 1.00000
  F4 F 0.00000 1.00000 0.85185 1.00000
  F5 F 0.85185 0.50000 0.00000 1.00000
  F6 F 0.50000 0.85185 0.50000 1.00000
  F7 F 0.35185 0.50000 0.00000 1.00000
  F8 F 0.14815 0.64815 0.64815 1.00000
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