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CsZnAsO4

Alexandria ALEX

Alex-ID: agm064592687 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsZnAsO4
Alex-ID
agm064592687
Elements
4
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
291.84
ų
Cell a
5.6616
Å
Cell b
5.9735
Å
Cell c
8.8180
Å
α angle
86.29
°
β angle
88.30
°
γ angle
78.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZnAsO4
Cs
2.00 · 14.3%
Zn
2.00 · 14.3%
As
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9249
eV/atom
Corrected total energy
-80.1820
eV
Raw total energy
-74.5637
eV

Electronic Structure

Indirect band gap
2.8638
eV
Direct band gap
2.9041
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1254_spg2

Decomposition

CsZnAsO4

Computed at

2024-09-13 12:50:24.326445

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: agm064592687).

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 agm064592687
data_agm064592687
_cell_length_a     5.66155
_cell_length_b     5.97346
_cell_length_c     8.81797
_cell_angle_alpha  86.29369
_cell_angle_beta   88.30444
_cell_angle_gamma  78.75888
_cell_volume       291.83867
_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 0.17572 0.71488 0.15151 1.00000
  Cs2 Cs 0.82428 0.28512 0.84849 1.00000
  Zn1 Zn 0.69044 0.79350 0.47057 1.00000
  Zn2 Zn 0.30956 0.20650 0.52943 1.00000
  As1 As 0.20164 0.70609 0.65841 1.00000
  As2 As 0.79836 0.29391 0.34159 1.00000
  O1 O 0.64139 0.57442 0.32274 1.00000
  O2 O 0.42380 0.87645 0.62387 1.00000
  O3 O 0.35861 0.42558 0.67726 1.00000
  O4 O 0.57620 0.12355 0.37613 1.00000
  O5 O 0.04182 0.77972 0.81779 1.00000
  O6 O 0.95818 0.22028 0.18221 1.00000
  O7 O 0.03736 0.74102 0.49330 1.00000
  O8 O 0.96264 0.25898 0.50670 1.00000
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