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CsZrPS5

Alexandria ALEX

Alex-ID: agm018925554 · Space group: C2/m (#12)

Basic Information

Formula
CsZrPS5
Alex-ID
agm018925554
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
525.00
ų
Cell a
10.2921
Å
Cell b
10.2921
Å
Cell c
7.4394
Å
α angle
76.43
°
β angle
103.57
°
γ angle
136.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZrPS5
Cs
2.00 · 12.5%
Zr
2.00 · 12.5%
P
2.00 · 12.5%
S
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4620
eV/atom
Corrected total energy
-94.2954
eV
Raw total energy
-87.6608
eV

Electronic Structure

Indirect band gap
1.9182
eV
Direct band gap
1.9893
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_65_spg12

Decomposition

CsZrPS5

Computed at

2024-12-09 11:30:29

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: agm018925554).

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 agm018925554
data_agm018925554
_cell_length_a     10.29208
_cell_length_b     10.29208
_cell_length_c     7.43937
_cell_angle_alpha  76.42718
_cell_angle_beta   103.57282
_cell_angle_gamma  136.48399
_cell_volume       524.99521
_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 0.25402 0.74598 0.75734 1.00000
  Cs2 Cs 0.74598 0.25402 0.24266 1.00000
  Zr1 Zr 0.27460 0.27460 0.00000 1.00000
  Zr2 Zr 0.72540 0.72540 0.00000 1.00000
  P1 P 0.13610 0.86390 0.20115 1.00000
  P2 P 0.86390 0.13610 0.79885 1.00000
  S1 S 0.87805 0.68506 0.30765 1.00000
  S2 S 0.44564 0.55436 0.15682 1.00000
  S3 S 0.91863 0.08137 0.08209 1.00000
  S4 S 0.08137 0.91863 0.91791 1.00000
  S5 S 0.31494 0.12195 0.30765 1.00000
  S6 S 0.75687 0.24313 0.75280 1.00000
  S7 S 0.55436 0.44564 0.84318 1.00000
  S8 S 0.24313 0.75687 0.24720 1.00000
  S9 S 0.68506 0.87805 0.69235 1.00000
  S10 S 0.12195 0.31494 0.69235 1.00000
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