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Pa4HS6

Alexandria ALEX

Alex-ID: agm073029296 · Space group: R32 (#155)

Basic Information

Formula
Pa4HS6
Alex-ID
agm073029296
Elements
3
Sites
11
Space group
R32 (#155)
Crystal system
trigonal
Volume
260.85
ų
Cell a
7.4796
Å
Cell b
7.4796
Å
Cell c
7.4796
Å
α angle
54.91
°
β angle
54.91
°
γ angle
54.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4HS6
Pa
4.00 · 36.4%
H
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3214
eV/atom
Formation energy
-1.6189
eV/atom
Corrected total energy
-83.8073
eV
Raw total energy
-79.8266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3327
Total magnetisation
3.6608
μB

Additional Information

Prototype ID

AB4C6_900_spg155

Decomposition

Pa2S3 Pa2HS3

Computed at

2024-10-29 02:51:59

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: agm073029296).

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 agm073029296
data_agm073029296
_cell_length_a     7.47961
_cell_length_b     7.47961
_cell_length_c     7.47961
_cell_angle_alpha  54.91289
_cell_angle_beta   54.91289
_cell_angle_gamma  54.91289
_cell_volume       260.85015
_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 0.09859 0.09859 0.09859 1.00000
  Pa2 Pa 0.90141 0.90141 0.90141 1.00000
  Pa3 Pa 0.59381 0.59381 0.59381 1.00000
  Pa4 Pa 0.40619 0.40619 0.40619 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  S1 S 0.32243 0.00000 0.67757 1.00000
  S2 S 0.00000 0.67757 0.32243 1.00000
  S3 S 0.67757 0.32243 0.00000 1.00000
  S4 S 0.19472 0.50000 0.80528 1.00000
  S5 S 0.50000 0.80528 0.19472 1.00000
  S6 S 0.80528 0.19472 0.50000 1.00000
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