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CsZnAs(H6O5)2

Alexandria ALEX

Alex-ID: agm006331968 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
CsZnAs(H6O5)2
Alex-ID
agm006331968
Elements
5
Sites
25
Space group
F-43m (#216)
Crystal system
cubic
Volume
272.26
ų
Cell a
7.2750
Å
Cell b
7.2750
Å
Cell c
7.2750
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZnAs(H6O5)2
Cs
1.00 · 4.0%
Zn
1.00 · 4.0%
As
1.00 · 4.0%
H
12.00 · 48.0%
O
10.00 · 40.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.5309
eV/atom
Corrected total energy
-133.5164
eV
Raw total energy
-126.4935
eV

Electronic Structure

Indirect band gap
3.9828
eV
Direct band gap
4.0746
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD10E12_1_spg216

Decomposition

CsZn2As2HO8 Cs2AsH5O6 Zn(HO)2 H2O

Computed at

2024-08-26 02:37:12.247080

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: agm006331968).

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 agm006331968
data_agm006331968
_cell_length_a     7.27502
_cell_length_b     7.27502
_cell_length_c     7.27502
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       272.26250
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.25000 0.25000 0.25000 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  H1 H 0.10218 0.87436 0.51173 1.00000
  H2 H 0.10218 0.51173 0.51173 1.00000
  H3 H 0.10218 0.51173 0.87436 1.00000
  H4 H 0.87436 0.51173 0.10218 1.00000
  H5 H 0.51173 0.87436 0.10218 1.00000
  H6 H 0.51173 0.51173 0.10218 1.00000
  H7 H 0.87436 0.10218 0.51173 1.00000
  H8 H 0.51173 0.10218 0.87436 1.00000
  H9 H 0.51173 0.10218 0.51173 1.00000
  H10 H 0.87436 0.51173 0.51173 1.00000
  H11 H 0.51173 0.87436 0.51173 1.00000
  H12 H 0.51173 0.51173 0.87436 1.00000
  O1 O 0.04362 0.04362 0.45638 1.00000
  O2 O 0.20928 0.59691 0.59691 1.00000
  O3 O 0.04362 0.45638 0.04362 1.00000
  O4 O 0.45638 0.04362 0.04362 1.00000
  O5 O 0.04362 0.45638 0.45638 1.00000
  O6 O 0.59691 0.59691 0.20928 1.00000
  O7 O 0.45638 0.45638 0.04362 1.00000
  O8 O 0.59691 0.20928 0.59691 1.00000
  O9 O 0.45638 0.04362 0.45638 1.00000
  O10 O 0.59691 0.59691 0.59691 1.00000
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