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Pa5As5S

Alexandria ALEX

Alex-ID: agm003673398 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pa5As5S
Alex-ID
agm003673398
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.46
ų
Cell a
5.7020
Å
Cell b
6.9898
Å
Cell c
8.0812
Å
α angle
107.07
°
β angle
90.00
°
γ angle
114.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5As5S
Pa
5.00 · 45.5%
As
5.00 · 45.5%
S
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-1.0666
eV/atom
Corrected total energy
-86.6009
eV
Raw total energy
-85.9374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0476
eV
DOS at Fermi level
13.9739
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

Pa3As4 Pa2AsS

Computed at

2022-04-09 18:05:15.097373

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: agm003673398).

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 agm003673398
data_agm003673398
_cell_length_a     5.70195
_cell_length_b     6.98984
_cell_length_c     8.08117
_cell_angle_alpha  107.06964
_cell_angle_beta   90.00000
_cell_angle_gamma  114.07137
_cell_volume       278.46097
_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 0.84017 0.68035 0.16279 1.00000
  Pa2 Pa 0.83873 0.67746 0.67499 1.00000
  Pa3 Pa 0.50000 0.00000 0.00000 1.00000
  Pa4 Pa 0.16127 0.32254 0.32501 1.00000
  Pa5 Pa 0.15983 0.31965 0.83721 1.00000
  As1 As 0.66966 0.33931 0.33771 1.00000
  As2 As 0.66110 0.32220 0.82139 1.00000
  As3 As 0.00000 0.00000 0.50000 1.00000
  As4 As 0.33890 0.67780 0.17861 1.00000
  As5 As 0.33034 0.66069 0.66229 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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