Zr(PO4)2
Alexandria ALEXAlex-ID: agm006236702 · Space group: I4_1cd (#110)
Basic Information
Formula
Zr(PO4)2
Alex-ID
agm006236702
Elements
3
Sites
44
Space group
I4_1cd (#110)
Crystal system
tetragonal
Volume
722.02
ų
Cell a
9.7925
Å
Cell b
9.7925
Å
Cell c
9.7925
Å
α angle
108.36
°
β angle
108.36
°
γ angle
111.72
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zr(PO4)2
Zr
4.00 · 9.1%
P
8.00 · 18.2%
O
32.00 · 72.7%
Energy & Stability
Energy above hull
0.1712
eV/atom
Formation energy
-2.6551
eV/atom
Corrected total energy
-352.9563
eV
Raw total energy
-330.4831
eV
Electronic Structure
Indirect band gap
0.0070
eV
Direct band gap
0.0189
eV
DOS at Fermi level
25.7557
Total magnetisation
8.0371
μB
Additional Information
Prototype ID
AB2C8_241_spg110
Decomposition
ZrP2O7 O2
Computed at
2024-10-21 22:01:03
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: agm006236702).
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 agm006236702
data_agm006236702
_cell_length_a 9.79248
_cell_length_b 9.79248
_cell_length_c 9.79248
_cell_angle_alpha 108.35818
_cell_angle_beta 108.35818
_cell_angle_gamma 111.72100
_cell_volume 722.02415
_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 0.74322 0.24322 0.50000 1.00000
Zr2 Zr 0.24322 0.74322 0.50000 1.00000
Zr3 Zr 0.49322 0.49322 0.00000 1.00000
Zr4 Zr 0.99322 0.99322 0.00000 1.00000
P1 P 0.54626 0.18648 0.74540 1.00000
P2 P 0.94108 0.68648 0.64022 1.00000
P3 P 0.43648 0.19108 0.14022 1.00000
P4 P 0.93648 0.79626 0.24540 1.00000
P5 P 0.44108 0.80086 0.25460 1.00000
P6 P 0.04626 0.30086 0.35978 1.00000
P7 P 0.05086 0.29626 0.85978 1.00000
P8 P 0.55086 0.69108 0.75460 1.00000
O1 O 0.61585 0.23636 0.63678 1.00000
O2 O 0.09958 0.73636 0.62051 1.00000
O3 O 0.48636 0.34958 0.12051 1.00000
O4 O 0.98636 0.86585 0.13678 1.00000
O5 O 0.59958 0.97907 0.36322 1.00000
O6 O 0.11585 0.47907 0.37949 1.00000
O7 O 0.22907 0.36585 0.87949 1.00000
O8 O 0.72907 0.84958 0.86322 1.00000
O9 O 0.92553 0.25007 0.68737 1.00000
O10 O 0.06270 0.75007 0.32454 1.00000
O11 O 0.50007 0.31270 0.82454 1.00000
O12 O 0.00007 0.17553 0.18737 1.00000
O13 O 0.56270 0.23816 0.31263 1.00000
O14 O 0.42553 0.73816 0.67546 1.00000
O15 O 0.48816 0.67553 0.17546 1.00000
O16 O 0.98816 0.81270 0.81263 1.00000
O17 O 0.88915 0.24955 0.38160 1.00000
O18 O 0.36795 0.74955 0.36040 1.00000
O19 O 0.49955 0.61795 0.86040 1.00000
O20 O 0.99955 0.13915 0.88160 1.00000
O21 O 0.86795 0.50755 0.61840 1.00000
O22 O 0.38915 0.00755 0.63960 1.00000
O23 O 0.75755 0.63915 0.13960 1.00000
O24 O 0.25755 0.11795 0.11840 1.00000
O25 O 0.68316 0.18904 0.88151 1.00000
O26 O 0.80753 0.68904 0.50589 1.00000
O27 O 0.43904 0.05753 0.00589 1.00000
O28 O 0.93904 0.93316 0.38151 1.00000
O29 O 0.30753 0.80165 0.11849 1.00000
O30 O 0.18316 0.30165 0.49411 1.00000
O31 O 0.05165 0.43316 0.99411 1.00000
O32 O 0.55165 0.55753 0.61849 1.00000
