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K2Zn3As2(HO5)2

Alexandria ALEX

Alex-ID: agm006276337 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Zn3As2(HO5)2
Alex-ID
agm006276337
Elements
5
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.78
ų
Cell a
8.2748
Å
Cell b
8.2748
Å
Cell c
5.3140
Å
α angle
76.47
°
β angle
76.47
°
γ angle
43.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Zn3As2(HO5)2
K
2.00 · 10.5%
Zn
3.00 · 15.8%
As
2.00 · 10.5%
H
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-1.8091
eV/atom
Corrected total energy
-105.7723
eV
Raw total energy
-98.7494
eV

Electronic Structure

Indirect band gap
2.3904
eV
Direct band gap
2.4278
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D3E10_1_spg12

Decomposition

KZnAsO4 Zn(HO)2

Computed at

2024-11-01 20:34:28.874218

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: agm006276337).

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 agm006276337
data_agm006276337
_cell_length_a     8.27476
_cell_length_b     8.27476
_cell_length_c     5.31402
_cell_angle_alpha  76.46930
_cell_angle_beta   76.46930
_cell_angle_gamma  43.13498
_cell_volume       240.77620
_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
  K1 K 0.76427 0.76427 0.29428 1.00000
  K2 K 0.23573 0.23573 0.70572 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.73647 0.26353 0.50000 1.00000
  Zn3 Zn 0.26353 0.73647 0.50000 1.00000
  As1 As 0.61853 0.61853 0.90968 1.00000
  As2 As 0.38147 0.38147 0.09032 1.00000
  H1 H 0.86652 0.86652 0.75605 1.00000
  H2 H 0.13348 0.13348 0.24395 1.00000
  O1 O 0.41581 0.41581 0.74861 1.00000
  O2 O 0.58419 0.58419 0.25139 1.00000
  O3 O 0.65267 0.18269 0.22265 1.00000
  O4 O 0.18269 0.65267 0.22265 1.00000
  O5 O 0.34733 0.81731 0.77735 1.00000
  O6 O 0.81731 0.34733 0.77735 1.00000
  O7 O 0.93243 0.93243 0.71372 1.00000
  O8 O 0.06757 0.06757 0.28628 1.00000
  O9 O 0.73298 0.73298 0.81860 1.00000
  O10 O 0.26702 0.26702 0.18140 1.00000
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