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HEAS Data Platform · Materials Science Database

Zn2AsHO5

Alexandria ALEX

Alex-ID: agm006337181 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Zn2AsHO5
Alex-ID
agm006337181
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
238.72
ų
Cell a
5.4772
Å
Cell b
5.7783
Å
Cell c
7.7589
Å
α angle
95.52
°
β angle
101.20
°
γ angle
94.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2AsHO5
Zn
4.00 · 22.2%
As
2.00 · 11.1%
H
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.7191
eV/atom
Corrected total energy
-101.4180
eV
Raw total energy
-94.3951
eV

Electronic Structure

Indirect band gap
2.4102
eV
Direct band gap
2.4102
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_739_spg11

Decomposition

Zn2AsHO5

Computed at

2024-05-04 05:19:59.087702

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: agm006337181).

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 agm006337181
data_agm006337181
_cell_length_a     5.47721
_cell_length_b     5.77830
_cell_length_c     7.75888
_cell_angle_alpha  95.52164
_cell_angle_beta   101.20052
_cell_angle_gamma  94.14263
_cell_volume       238.72382
_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
  Zn1 Zn 0.61336 0.20178 0.63976 1.00000
  Zn2 Zn 0.38664 0.79822 0.36024 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Zn4 Zn 0.00000 0.50000 0.00000 1.00000
  As1 As 0.55845 0.30470 0.22150 1.00000
  As2 As 0.44155 0.69530 0.77850 1.00000
  H1 H 0.08478 0.25817 0.72835 1.00000
  H2 H 0.91522 0.74183 0.27165 1.00000
  O1 O 0.36116 0.41730 0.67134 1.00000
  O2 O 0.63884 0.58270 0.32866 1.00000
  O3 O 0.94469 0.22822 0.78961 1.00000
  O4 O 0.05531 0.77178 0.21039 1.00000
  O5 O 0.24500 0.27495 0.12660 1.00000
  O6 O 0.75500 0.72505 0.87340 1.00000
  O7 O 0.60351 0.10761 0.37875 1.00000
  O8 O 0.39649 0.89239 0.62125 1.00000
  O9 O 0.73717 0.24791 0.06741 1.00000
  O10 O 0.26283 0.75209 0.93259 1.00000
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