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ScPa3S4

Alexandria ALEX

Alex-ID: agm006041663 · Space group: P2/c (#13)

Basic Information

Formula
ScPa3S4
Alex-ID
agm006041663
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
322.27
ų
Cell a
6.5049
Å
Cell b
6.8457
Å
Cell c
7.6649
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPa3S4
Sc
2.00 · 12.5%
S
8.00 · 50.0%
Pa
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-1.9815
eV/atom
Corrected total energy
-134.3781
eV
Raw total energy
-129.0704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
20.0223
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

PaS ScS

Computed at

2023-10-06 17:25:50.978636

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: agm006041663).

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 agm006041663
data_agm006041663
_cell_length_a     6.50492
_cell_length_b     6.84566
_cell_length_c     7.66488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.23551
_cell_volume       322.26540
_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
  Sc1 Sc 0.75000 0.00000 0.87485 1.00000
  Sc2 Sc 0.25000 0.00000 0.12515 1.00000
  S1 S 0.99267 0.24175 0.63322 1.00000
  S2 S 0.49917 0.23573 0.88138 1.00000
  S3 S 0.49267 0.24175 0.36678 1.00000
  S4 S 0.99917 0.23573 0.11862 1.00000
  S5 S 0.00083 0.76427 0.88138 1.00000
  S6 S 0.50733 0.75825 0.63322 1.00000
  S7 S 0.50083 0.76427 0.11862 1.00000
  S8 S 0.00733 0.75825 0.36678 1.00000
  Pa1 Pa 0.75000 0.00000 0.37651 1.00000
  Pa2 Pa 0.25000 0.00000 0.62349 1.00000
  Pa3 Pa 0.75000 0.50000 0.62327 1.00000
  Pa4 Pa 0.75000 0.50000 0.12535 1.00000
  Pa5 Pa 0.25000 0.50000 0.37673 1.00000
  Pa6 Pa 0.25000 0.50000 0.87465 1.00000
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