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Sc(PaS3)4

Alexandria ALEX

Alex-ID: agm099643152 · Space group: P1 (#1)

Basic Information

Formula
Sc(PaS3)4
Alex-ID
agm099643152
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
415.43
ų
Cell a
4.0050
Å
Cell b
10.0373
Å
Cell c
10.6467
Å
α angle
103.58
°
β angle
92.38
°
γ angle
91.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(PaS3)4
Sc
1.00 · 5.9%
Pa
4.00 · 23.5%
S
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-1.8910
eV/atom
Corrected total energy
-126.0035
eV
Raw total energy
-118.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0552
eV
DOS at Fermi level
4.8259
Total magnetisation
-0.9263
μB

Additional Information

Prototype ID

AB4C12_1993_spg1

Decomposition

PaS4 Pa2S5 Sc2S3

Computed at

2025-04-21 11:27:07

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: agm099643152).

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 agm099643152
data_agm099643152
_cell_length_a     4.00505
_cell_length_b     10.03730
_cell_length_c     10.64668
_cell_angle_alpha  103.58241
_cell_angle_beta   92.38440
_cell_angle_gamma  91.32660
_cell_volume       415.42641
_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 0.52572 0.16040 0.23487 1.00000
  Pa1 Pa 0.97999 0.04553 0.80425 1.00000
  Pa2 Pa 0.03817 0.92311 0.42703 1.00000
  Pa3 Pa 0.04673 0.44088 0.06619 1.00000
  Pa4 Pa 0.06088 0.50403 0.45188 1.00000
  S1 S 0.52518 0.92041 0.25539 1.00000
  S2 S 0.50298 0.05374 0.61102 1.00000
  S3 S 0.55232 0.41528 0.25688 1.00000
  S4 S 0.55028 0.56764 0.99507 1.00000
  S5 S 0.00657 0.16442 0.07175 1.00000
  S6 S 0.56804 0.45813 0.59277 1.00000
  S7 S 0.47341 0.92243 0.88373 1.00000
  S8 S 0.56811 0.72871 0.47650 1.00000
  S9 S 0.04258 0.20220 0.39769 1.00000
  S10 S 0.04223 0.30426 0.82428 1.00000
  S11 S 0.08896 0.66475 0.27077 1.00000
  S12 S 0.92787 0.77408 0.62994 1.00000
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