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ZrP(HO3)2

Alexandria ALEX

Alex-ID: agm007482863 · Space group: C2/m (#12)

Basic Information

Formula
ZrP(HO3)2
Alex-ID
agm007482863
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.08
ų
Cell a
5.0758
Å
Cell b
5.4033
Å
Cell c
5.4071
Å
α angle
58.17
°
β angle
59.85
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrP(HO3)2
Zr
1.00 · 10.0%
P
1.00 · 10.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3076
eV/atom
Formation energy
-2.2525
eV/atom
Corrected total energy
-72.7113
eV
Raw total energy
-68.4975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

Zr2P2O9 O2 H2O

Computed at

2024-02-08 06:25:48

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: agm007482863).

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 agm007482863
data_agm007482863
_cell_length_a     5.07576
_cell_length_b     5.40332
_cell_length_c     5.40714
_cell_angle_alpha  58.17374
_cell_angle_beta   59.84659
_cell_angle_gamma  59.81623
_cell_volume       103.08095
_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
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  H1 H 0.46306 0.23096 0.22732 1.00000
  H2 H 0.53694 0.76904 0.77268 1.00000
  O1 O 0.65610 0.22917 0.22839 1.00000
  O2 O 0.82398 0.73726 0.17973 1.00000
  O3 O 0.17629 0.82095 0.26234 1.00000
  O4 O 0.17602 0.26274 0.82027 1.00000
  O5 O 0.82371 0.17905 0.73766 1.00000
  O6 O 0.34390 0.77083 0.77161 1.00000
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