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Pa4H8S

Alexandria ALEX

Alex-ID: agm097592885 · Space group: P1 (#1)

Basic Information

Formula
Pa4H8S
Alex-ID
agm097592885
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.91
ų
Cell a
3.5652
Å
Cell b
6.7955
Å
Cell c
6.8757
Å
α angle
112.44
°
β angle
93.78
°
γ angle
96.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4H8S
Pa
4.00 · 30.8%
H
8.00 · 61.5%
S
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-0.5674
eV/atom
Corrected total energy
-75.4159
eV
Raw total energy
-74.7524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
12.5921
Total magnetisation
0.3189
μB

Additional Information

Prototype ID

AB4C8_1347_spg6

Decomposition

PaH3 Pa PaS

Computed at

2025-06-16 02:08:54

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: agm097592885).

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 agm097592885
data_agm097592885
_cell_length_a     3.56522
_cell_length_b     6.79545
_cell_length_c     6.87575
_cell_angle_alpha  112.43593
_cell_angle_beta   93.77889
_cell_angle_gamma  96.46427
_cell_volume       151.91401
_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 0.59459 0.90786 0.88135 1.00000
  Pa2 Pa 0.20427 0.44116 0.95208 1.00000
  Pa3 Pa 0.73745 0.43837 0.46463 1.00000
  Pa4 Pa 0.08354 0.91921 0.39672 1.00000
  H1 H 0.64083 0.22431 0.85072 1.00000
  H2 H 0.69989 0.55766 0.81565 1.00000
  H3 H 0.55937 0.77809 0.51093 1.00000
  H4 H 0.63777 0.11602 0.46456 1.00000
  H5 H 0.04920 0.78915 0.66133 1.00000
  H6 H 0.20325 0.30007 0.59659 1.00000
  H7 H 0.79130 0.56626 0.19768 1.00000
  H8 H 0.13491 0.78033 0.03902 1.00000
  S1 S 0.16363 0.18149 0.16873 1.00000
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