ZrP2H4O9
Alexandria ALEXAlex-ID: agm005258934 · Space group: P2_1/c (#14)
Basic Information
Formula
ZrP2H4O9
Alex-ID
agm005258934
Elements
4
Sites
64
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
793.11
ų
Cell a
9.2254
Å
Cell b
5.3694
Å
Cell c
16.9855
Å
α angle
90.00
°
β angle
109.50
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZrP2H4O9
Zr
4.00 · 6.3%
P
8.00 · 12.5%
H
16.00 · 25.0%
O
36.00 · 56.3%
Energy & Stability
Energy above hull
0.0037
eV/atom
Formation energy
-2.4603
eV/atom
Corrected total energy
-465.2646
eV
Raw total energy
-439.9821
eV
Electronic Structure
Indirect band gap
4.6001
eV
Direct band gap
4.6001
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D9_12_spg14
Decomposition
ZrP2(HO4)2 H2O
Computed at
2024-10-19 03:11:23
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: agm005258934).
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 agm005258934
data_agm005258934
_cell_length_a 9.22537
_cell_length_b 5.36937
_cell_length_c 16.98546
_cell_angle_alpha 90.00000
_cell_angle_beta 109.50033
_cell_angle_gamma 90.00000
_cell_volume 793.10502
_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 0.76228 0.24887 0.01732 1.00000
Zr2 Zr 0.76228 0.25113 0.51732 1.00000
Zr3 Zr 0.23772 0.75113 0.98268 1.00000
Zr4 Zr 0.23772 0.74887 0.48268 1.00000
P1 P 0.99775 0.74991 0.11027 1.00000
P2 P 0.99775 0.75009 0.61027 1.00000
P3 P 0.00225 0.25009 0.88973 1.00000
P4 P 0.00225 0.24991 0.38973 1.00000
P5 P 0.46083 0.25498 0.09838 1.00000
P6 P 0.46083 0.24502 0.59838 1.00000
P7 P 0.53917 0.74502 0.90162 1.00000
P8 P 0.53917 0.75498 0.40162 1.00000
H1 H 0.15638 0.58308 0.22437 1.00000
H2 H 0.15638 0.91692 0.72437 1.00000
H3 H 0.84362 0.41692 0.77563 1.00000
H4 H 0.84362 0.08308 0.27563 1.00000
H5 H 0.40271 0.27190 0.21511 1.00000
H6 H 0.40271 0.22810 0.71511 1.00000
H7 H 0.59729 0.72810 0.78489 1.00000
H8 H 0.59729 0.77190 0.28489 1.00000
H9 H 0.80376 0.64253 0.25112 1.00000
H10 H 0.80376 0.85747 0.75112 1.00000
H11 H 0.19624 0.35747 0.74888 1.00000
H12 H 0.19624 0.14253 0.24888 1.00000
H13 H 0.70101 0.82440 0.18330 1.00000
H14 H 0.70101 0.67560 0.68330 1.00000
H15 H 0.29899 0.17560 0.81670 1.00000
H16 H 0.29899 0.32440 0.31670 1.00000
O1 O 0.09861 0.70653 0.05589 1.00000
O2 O 0.09861 0.79347 0.55589 1.00000
O3 O 0.90139 0.29347 0.94411 1.00000
O4 O 0.90139 0.20653 0.44411 1.00000
O5 O 0.92602 0.01021 0.09839 1.00000
O6 O 0.92602 0.48979 0.59839 1.00000
O7 O 0.07398 0.98979 0.90161 1.00000
O8 O 0.07398 0.51021 0.40161 1.00000
O9 O 0.87333 0.54727 0.09420 1.00000
O10 O 0.87333 0.95273 0.59420 1.00000
O11 O 0.12667 0.45273 0.90580 1.00000
O12 O 0.12667 0.04727 0.40580 1.00000
O13 O 0.10224 0.74518 0.20585 1.00000
O14 O 0.10224 0.75482 0.70585 1.00000
O15 O 0.89776 0.25482 0.79415 1.00000
O16 O 0.89776 0.24518 0.29415 1.00000
O17 O 0.34112 0.05432 0.05703 1.00000
O18 O 0.34112 0.44568 0.55703 1.00000
O19 O 0.65888 0.94568 0.94297 1.00000
O20 O 0.65888 0.55432 0.44297 1.00000
O21 O 0.40212 0.51187 0.06135 1.00000
O22 O 0.40212 0.98813 0.56135 1.00000
O23 O 0.59788 0.48813 0.93865 1.00000
O24 O 0.59788 0.01187 0.43865 1.00000
O25 O 0.49335 0.25596 0.19550 1.00000
O26 O 0.49335 0.24404 0.69550 1.00000
O27 O 0.50665 0.74404 0.80450 1.00000
O28 O 0.50665 0.75596 0.30450 1.00000
O29 O 0.61817 0.19451 0.09020 1.00000
O30 O 0.61817 0.30549 0.59020 1.00000
O31 O 0.38183 0.80549 0.90980 1.00000
O32 O 0.38183 0.69451 0.40980 1.00000
O33 O 0.74475 0.79819 0.24367 1.00000
O34 O 0.74475 0.70181 0.74367 1.00000
O35 O 0.25525 0.20181 0.75633 1.00000
O36 O 0.25525 0.29819 0.25633 1.00000
