Navigation

HEAS Data Platform · Materials Science Database

Cs2ZnS9

Alexandria ALEX

Alex-ID: agm101798530 · Space group: C2 (#5)

Basic Information

Formula
Cs2ZnS9
Alex-ID
agm101798530
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
385.97
ų
Cell a
4.5743
Å
Cell b
10.0806
Å
Cell c
9.8804
Å
α angle
61.07
°
β angle
90.10
°
γ angle
77.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZnS9
Cs
2.00 · 16.7%
Zn
1.00 · 8.3%
S
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
-0.8655
eV/atom
Corrected total energy
-50.5235
eV
Raw total energy
-44.5524
eV

Electronic Structure

Indirect band gap
0.8048
eV
Direct band gap
0.8091
eV
DOS at Fermi level
-0.4473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_929_spg1

Decomposition

CsS3 CsS10 ZnS

Computed at

2025-05-21 12:48:45

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: agm101798530).

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 agm101798530
data_agm101798530
_cell_length_a     4.57433
_cell_length_b     10.08058
_cell_length_c     9.88037
_cell_angle_alpha  61.07091
_cell_angle_beta   90.10202
_cell_angle_gamma  77.35129
_cell_volume       385.96827
_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 0.06149 0.40401 0.29568 1.00000
  Cs2 Cs 0.94161 0.59552 0.70050 1.00000
  Zn1 Zn 0.00277 0.99776 0.08500 1.00000
  S1 S 0.62376 0.08254 0.69611 1.00000
  S2 S 0.45724 0.59399 0.42928 1.00000
  S3 S 0.54290 0.40712 0.02179 1.00000
  S4 S 0.75290 0.81267 0.10680 1.00000
  S5 S 0.48168 0.81697 0.27803 1.00000
  S6 S 0.37202 0.91870 0.77328 1.00000
  S7 S 0.24597 0.18476 0.92000 1.00000
  S8 S 0.99747 0.00241 0.60084 1.00000
  S9 S 0.52020 0.18355 0.09267 1.00000
Get direct link