KZnAs(H2O3)2

Alexandria ALEX

Alex-ID: agm006333395 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

KZnAs(H2O3)2

Alex-ID

agm006333395

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

327.86

Å³

Cell a

5.8444

Cell b

6.3392

Cell c

8.8607

α angle

92.40

β angle

91.16

γ angle

88.85

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KZnAs(H2O3)2

2.00 · 7.7%

8.00 · 30.8%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0616

eV/atom

Formation energy

-1.6255

eV/atom

Corrected total energy

-141.7393

Raw total energy

-133.3118

Electronic Structure

Indirect band gap

2.9834

Direct band gap

2.9942

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABCD4E6_1_spg2

Decomposition

KZnAsO4 H2O

Computed at

2025-02-26 19:11:56

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: agm006333395).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006333395
data_agm006333395
_cell_length_a     5.84436
_cell_length_b     6.33922
_cell_length_c     8.86070
_cell_angle_alpha  92.39742
_cell_angle_beta   91.15730
_cell_angle_gamma  88.84745
_cell_volume       327.86235
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.30885 0.24155 0.40713 1.00000
  Zn2 Zn 0.69115 0.75845 0.59287 1.00000
  As1 As 0.80346 0.25132 0.60095 1.00000
  As2 As 0.19654 0.74868 0.39905 1.00000
  H1 H 0.24193 0.18894 0.74700 1.00000
  H2 H 0.75807 0.81106 0.25300 1.00000
  H3 H 0.47771 0.09916 0.79995 1.00000
  H4 H 0.52229 0.90084 0.20005 1.00000
  H5 H 0.99104 0.56520 0.79814 1.00000
  H6 H 0.00896 0.43480 0.20186 1.00000
  H7 H 0.96398 0.61198 0.96764 1.00000
  H8 H 0.03602 0.38802 0.03236 1.00000
  O1 O 0.64388 0.24441 0.43761 1.00000
  O2 O 0.35612 0.75559 0.56239 1.00000
  O3 O 0.09508 0.23980 0.57653 1.00000
  O4 O 0.90492 0.76020 0.42347 1.00000
  O5 O 0.73908 0.03992 0.71290 1.00000
  O6 O 0.26092 0.96008 0.28710 1.00000
  O7 O 0.75177 0.48779 0.70541 1.00000
  O8 O 0.24823 0.51221 0.29459 1.00000
  O9 O 0.33205 0.15988 0.84098 1.00000
  O10 O 0.66795 0.84012 0.15902 1.00000
  O11 O 0.07996 0.61892 0.88995 1.00000
  O12 O 0.92004 0.38108 0.11005 1.00000

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