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Cs3(ZnAg2)2

Alexandria ALEX

Alex-ID: agm005668787 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(ZnAg2)2
Alex-ID
agm005668787
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.47
ų
Cell a
7.1518
Å
Cell b
7.1518
Å
Cell c
9.8837
Å
α angle
71.89
°
β angle
71.89
°
γ angle
39.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(ZnAg2)2
Cs
3.00 · 33.3%
Zn
2.00 · 22.2%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
0.0377
eV/atom
Corrected total energy
-16.1911
eV
Raw total energy
-16.1911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_43_spg12

Decomposition

ZnAg2 Cs

Computed at

2023-07-03 12:41:24.047680

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: agm005668787).

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 agm005668787
data_agm005668787
_cell_length_a     7.15178
_cell_length_b     7.15178
_cell_length_c     9.88373
_cell_angle_alpha  71.88545
_cell_angle_beta   71.88545
_cell_angle_gamma  39.17858
_cell_volume       301.47243
_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 0.62800 0.62800 0.62093 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.37200 0.37200 0.37907 1.00000
  Zn1 Zn 0.67264 0.67264 0.20886 1.00000
  Zn2 Zn 0.32736 0.32736 0.79114 1.00000
  Ag1 Ag 0.24134 0.24134 0.08290 1.00000
  Ag2 Ag 0.91406 0.91406 0.64161 1.00000
  Ag3 Ag 0.08594 0.08594 0.35839 1.00000
  Ag4 Ag 0.75866 0.75866 0.91710 1.00000
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