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Rb2ZnP2(H3O4)2

Alexandria ALEX

Alex-ID: agm006294635 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2ZnP2(H3O4)2
Alex-ID
agm006294635
Elements
5
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.52
ų
Cell a
7.2089
Å
Cell b
7.2089
Å
Cell c
7.7348
Å
α angle
67.79
°
β angle
67.79
°
γ angle
43.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZnP2(H3O4)2
Rb
2.00 · 10.5%
Zn
1.00 · 5.3%
P
2.00 · 10.5%
H
6.00 · 31.6%
O
8.00 · 42.1%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-1.8577
eV/atom
Corrected total energy
-108.4340
eV
Raw total energy
-102.8157
eV

Electronic Structure

Indirect band gap
4.6214
eV
Direct band gap
4.6214
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6E8_0_spg12

Decomposition

RbZnPO4 Rb2PH5O6 RbP(HO2)2 Zn3P2 H2O

Computed at

2024-04-22 08:37:43.237556

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: agm006294635).

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 agm006294635
data_agm006294635
_cell_length_a     7.20891
_cell_length_b     7.20891
_cell_length_c     7.73483
_cell_angle_alpha  67.78838
_cell_angle_beta   67.78838
_cell_angle_gamma  43.67531
_cell_volume       253.52387
_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
  Rb1 Rb 0.83729 0.83729 0.77362 1.00000
  Rb2 Rb 0.16271 0.16271 0.22638 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  P1 P 0.85922 0.85922 0.22525 1.00000
  P2 P 0.14078 0.14078 0.77475 1.00000
  H1 H 0.74613 0.74613 0.35243 1.00000
  H2 H 0.25387 0.25387 0.64757 1.00000
  H3 H 0.31536 0.61559 0.33814 1.00000
  H4 H 0.61559 0.31536 0.33814 1.00000
  H5 H 0.68464 0.38441 0.66186 1.00000
  H6 H 0.38441 0.68464 0.66186 1.00000
  O1 O 0.92357 0.92357 0.35119 1.00000
  O2 O 0.07643 0.07643 0.64881 1.00000
  O3 O 0.51015 0.51015 0.28177 1.00000
  O4 O 0.48985 0.48985 0.71823 1.00000
  O5 O 0.63536 0.11057 0.10624 1.00000
  O6 O 0.11057 0.63536 0.10624 1.00000
  O7 O 0.36464 0.88943 0.89376 1.00000
  O8 O 0.88943 0.36464 0.89376 1.00000
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