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CaZnS

Alexandria ALEX

Alex-ID: agm002129342 · Space group: R3m (#160)

Basic Information

Formula
CaZnS
Alex-ID
agm002129342
Elements
3
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
207.59
ų
Cell a
3.8526
Å
Cell b
3.8526
Å
Cell c
16.1494
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZnS
S
3.00 · 33.3%
Zn
3.00 · 33.3%
Ca
3.00 · 33.3%

Energy & Stability

Energy above hull
0.5200
eV/atom
Formation energy
-1.1374
eV/atom
Corrected total energy
-32.4599
eV
Raw total energy
-30.4695
eV

Electronic Structure

Indirect band gap
0.5436
eV
Direct band gap
1.2738
eV
DOS at Fermi level
-0.0147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2945_spg160

Decomposition

Zn CaS

Computed at

2021-11-16 16:53:10

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: agm002129342).

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 agm002129342
data_agm002129342
_cell_length_a     3.85261
_cell_length_b     3.85261
_cell_length_c     16.14944
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       207.58590
_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
  S1 S 0.00000 0.00000 0.97065 1.00000
  S2 S 0.33333 0.66667 0.63731 1.00000
  S3 S 0.66667 0.33333 0.30398 1.00000
  Zn1 Zn 0.00000 0.00000 0.54892 1.00000
  Zn2 Zn 0.33333 0.66667 0.21559 1.00000
  Zn3 Zn 0.66667 0.33333 0.88225 1.00000
  Ca1 Ca 0.00000 0.00000 0.74573 1.00000
  Ca2 Ca 0.33333 0.66667 0.41240 1.00000
  Ca3 Ca 0.66667 0.33333 0.07906 1.00000
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