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NaZnPH2O5

Alexandria ALEX

Alex-ID: agm006338533 · Space group: Pc (#7)

Basic Information

Formula
NaZnPH2O5
Alex-ID
agm006338533
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
215.18
ų
Cell a
7.9848
Å
Cell b
4.8278
Å
Cell c
7.0555
Å
α angle
52.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZnPH2O5
Na
2.00 · 10.0%
Zn
2.00 · 10.0%
P
2.00 · 10.0%
H
4.00 · 20.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-2.1021
eV/atom
Corrected total energy
-120.5977
eV
Raw total energy
-113.5748
eV

Electronic Structure

Indirect band gap
3.8409
eV
Direct band gap
3.8409
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E5_39_spg7

Decomposition

NaZnPO4 H2O

Computed at

2024-05-09 19:20:04.021893

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: agm006338533).

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 agm006338533
data_agm006338533
_cell_length_a     7.98480
_cell_length_b     4.82782
_cell_length_c     7.05549
_cell_angle_alpha  52.29278
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.17847
_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
  Na1 Na 0.52468 0.64414 0.00449 1.00000
  Na2 Na 0.47532 0.64414 0.50449 1.00000
  Zn1 Zn 0.03230 0.63439 0.47705 1.00000
  Zn2 Zn 0.96770 0.63439 0.97705 1.00000
  P1 P 0.22516 0.16371 0.98984 1.00000
  P2 P 0.77484 0.16371 0.48984 1.00000
  H1 H 0.77730 0.08095 0.17232 1.00000
  H2 H 0.21551 0.24129 0.39344 1.00000
  H3 H 0.22270 0.08095 0.67232 1.00000
  H4 H 0.78449 0.24129 0.89344 1.00000
  O1 O 0.40786 0.27950 0.92354 1.00000
  O2 O 0.59214 0.27950 0.42354 1.00000
  O3 O 0.19079 0.85776 0.97675 1.00000
  O4 O 0.80921 0.85776 0.47675 1.00000
  O5 O 0.76967 0.30097 0.00456 1.00000
  O6 O 0.23033 0.30097 0.50456 1.00000
  O7 O 0.18251 0.04878 0.24578 1.00000
  O8 O 0.89771 0.47749 0.30859 1.00000
  O9 O 0.81749 0.04878 0.74578 1.00000
  O10 O 0.10229 0.47749 0.80859 1.00000
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