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Sc3PS2

Alexandria ALEX

Alex-ID: agm017603901 · Space group: C2/m (#12)

Basic Information

Formula
Sc3PS2
Alex-ID
agm017603901
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.09
ų
Cell a
6.4276
Å
Cell b
6.4276
Å
Cell c
6.4616
Å
α angle
80.42
°
β angle
99.58
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3PS2
Sc
6.00 · 50.0%
P
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-2.0163
eV/atom
Corrected total energy
-89.5146
eV
Raw total energy
-86.8607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
5.8735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

Sc3PS2

Computed at

2025-01-01 03:40:21

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: agm017603901).

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 agm017603901
data_agm017603901
_cell_length_a     6.42755
_cell_length_b     6.42755
_cell_length_c     6.46158
_cell_angle_alpha  80.41757
_cell_angle_beta   99.58243
_cell_angle_gamma  60.03716
_cell_volume       218.09344
_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 0.08086 0.57939 0.24099 1.00000
  Sc2 Sc 0.25964 0.74036 0.75743 1.00000
  Sc3 Sc 0.91914 0.42061 0.75901 1.00000
  Sc4 Sc 0.57939 0.08086 0.75901 1.00000
  Sc5 Sc 0.42061 0.91914 0.24099 1.00000
  Sc6 Sc 0.74036 0.25964 0.24257 1.00000
  P1 P 0.33315 0.33315 0.00000 1.00000
  P2 P 0.66685 0.66685 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.83456 0.83456 0.50000 1.00000
  S4 S 0.16544 0.16544 0.50000 1.00000
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