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CsScP2S7

Alexandria ALEX

Alex-ID: agm021673232 · Space group: C2 (#5)

Basic Information

Formula
CsScP2S7
Alex-ID
agm021673232
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
317.65
ų
Cell a
6.6768
Å
Cell b
6.6768
Å
Cell c
7.3322
Å
α angle
82.48
°
β angle
82.48
°
γ angle
97.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsScP2S7
Cs
1.00 · 9.1%
Sc
1.00 · 9.1%
P
2.00 · 18.2%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2817
eV/atom
Corrected total energy
-60.9985
eV
Raw total energy
-56.3542
eV

Electronic Structure

Indirect band gap
2.0716
eV
Direct band gap
2.0728
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_19_spg5

Decomposition

CsScP2S7

Computed at

2024-10-01 22:58:10.562916

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: agm021673232).

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 agm021673232
data_agm021673232
_cell_length_a     6.67677
_cell_length_b     6.67677
_cell_length_c     7.33216
_cell_angle_alpha  82.47906
_cell_angle_beta   82.47906
_cell_angle_gamma  97.45542
_cell_volume       317.65438
_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
  Cs1 Cs 0.08148 0.91852 0.50000 1.00000
  Sc1 Sc 0.56251 0.43749 0.00000 1.00000
  P1 P 0.11409 0.28932 0.92015 1.00000
  P2 P 0.71068 0.88591 0.07985 1.00000
  S1 S 0.37771 0.30903 0.74060 1.00000
  S2 S 0.69097 0.62229 0.25940 1.00000
  S3 S 0.58904 0.81865 0.85204 1.00000
  S4 S 0.18135 0.41096 0.14796 1.00000
  S5 S 0.03812 0.96188 0.00000 1.00000
  S6 S 0.89679 0.39783 0.78191 1.00000
  S7 S 0.60217 0.10321 0.21809 1.00000
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