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Cs3Zn2O4

Alexandria ALEX

Alex-ID: agm005651360 · Space group: C2/c (#15)

Basic Information

Formula
Cs3Zn2O4
Alex-ID
agm005651360
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
402.06
ų
Cell a
6.0394
Å
Cell b
8.4552
Å
Cell c
8.4552
Å
α angle
68.66
°
β angle
91.06
°
γ angle
91.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Zn2O4
Cs
6.00 · 33.3%
Zn
4.00 · 22.2%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-1.4820
eV/atom
Corrected total energy
-76.5932
eV
Raw total energy
-70.9749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
12.7012
Total magnetisation
1.9940
μB

Additional Information

Prototype ID

A2B3C4_151_spg15

Decomposition

Cs2O3 Cs2ZnO2 ZnO

Computed at

2023-06-27 20:40:57.480640

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: agm005651360).

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 agm005651360
data_agm005651360
_cell_length_a     6.03939
_cell_length_b     8.45525
_cell_length_c     8.45525
_cell_angle_alpha  68.66050
_cell_angle_beta   91.05672
_cell_angle_gamma  91.05672
_cell_volume       402.06176
_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 0.93391 0.99613 0.27361 1.00000
  Cs2 Cs 0.56609 0.72639 0.00387 1.00000
  Cs3 Cs 0.06609 0.00387 0.72639 1.00000
  Cs4 Cs 0.43391 0.27361 0.99613 1.00000
  Cs5 Cs 0.25000 0.60879 0.39121 1.00000
  Cs6 Cs 0.75000 0.39121 0.60879 1.00000
  Zn1 Zn 0.45303 0.17510 0.40365 1.00000
  Zn2 Zn 0.04697 0.59635 0.82490 1.00000
  Zn3 Zn 0.54697 0.82490 0.59635 1.00000
  Zn4 Zn 0.95303 0.40365 0.17510 1.00000
  O1 O 0.45519 0.95636 0.35606 1.00000
  O2 O 0.04481 0.64394 0.04364 1.00000
  O3 O 0.54481 0.04364 0.64394 1.00000
  O4 O 0.95519 0.35606 0.95636 1.00000
  O5 O 0.14841 0.27125 0.36713 1.00000
  O6 O 0.35159 0.63287 0.72875 1.00000
  O7 O 0.85159 0.72875 0.63287 1.00000
  O8 O 0.64841 0.36713 0.27125 1.00000
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