Navigation

HEAS Data Platform · Materials Science Database

CsZn2Ag2Cl7

Alexandria ALEX

Alex-ID: agm034671987 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CsZn2Ag2Cl7
Alex-ID
agm034671987
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
363.47
ų
Cell a
6.5227
Å
Cell b
6.6449
Å
Cell c
9.4870
Å
α angle
110.52
°
β angle
108.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZn2Ag2Cl7
Cs
1.00 · 8.3%
Zn
2.00 · 16.7%
Ag
2.00 · 16.7%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4308
eV/atom
Corrected total energy
-35.0624
eV
Raw total energy
-35.0624
eV

Electronic Structure

Indirect band gap
2.7561
eV
Direct band gap
2.8710
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_189_spg44

Decomposition

CsZn2Ag2Cl7

Computed at

2024-12-21 00:41:52

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: agm034671987).

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 agm034671987
data_agm034671987
_cell_length_a     6.52267
_cell_length_b     6.64486
_cell_length_c     9.48701
_cell_angle_alpha  110.51697
_cell_angle_beta   108.02967
_cell_angle_gamma  90.00483
_cell_volume       363.46538
_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 0.00032 0.04937 0.00041 1.00000
  Zn1 Zn 0.29027 0.46636 0.77216 1.00000
  Zn2 Zn 0.70965 0.69388 0.22759 1.00000
  Ag1 Ag 0.30336 0.79744 0.50662 1.00000
  Ag2 Ag 0.69625 0.29103 0.49357 1.00000
  Cl1 Cl 0.38193 0.80663 0.78771 1.00000
  Cl2 Cl 0.68867 0.68329 0.46043 1.00000
  Cl3 Cl 0.05374 0.64205 0.21859 1.00000
  Cl4 Cl 0.61838 0.01881 0.21241 1.00000
  Cl5 Cl 0.31088 0.22271 0.53922 1.00000
  Cl6 Cl 0.94638 0.42408 0.78157 1.00000
  Cl7 Cl 0.50016 0.40403 0.99971 1.00000
Get direct link