CaZrNiP2O9
Alexandria ALEXAlex-ID: agm010929409 · Space group: Pnma (#62)
Basic Information
Formula
CaZrNiP2O9
Alex-ID
agm010929409
Elements
5
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
739.01
ų
Cell a
6.6656
Å
Cell b
7.7038
Å
Cell c
14.3916
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaZrNiP2O9
Ca
4.00 · 7.1%
Zr
4.00 · 7.1%
Ni
4.00 · 7.1%
P
8.00 · 14.3%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0131
eV/atom
Formation energy
-2.9295
eV/atom
Corrected total energy
-451.1635
eV
Raw total energy
-417.2251
eV
Electronic Structure
Indirect band gap
4.0489
eV
Direct band gap
4.0758
eV
DOS at Fermi level
0.0000
Total magnetisation
7.7107
μB
Additional Information
Prototype ID
ABCD2E9_6_spg62
Decomposition
CaZr(PO4)2 Ca19Ni2(PO4)14 Ni3(PO4)2 ZrO2
Computed at
2025-01-21 18:36:51
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: agm010929409).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010929409
data_agm010929409
_cell_length_a 6.66557
_cell_length_b 7.70376
_cell_length_c 14.39164
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 739.01034
_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
Ca1 Ca 0.25000 0.42018 0.79323 1.00000
Ca2 Ca 0.25000 0.07982 0.29323 1.00000
Ca3 Ca 0.75000 0.57982 0.20677 1.00000
Ca4 Ca 0.75000 0.92018 0.70677 1.00000
Zr1 Zr 0.25000 0.85359 0.88001 1.00000
Zr2 Zr 0.75000 0.14641 0.11999 1.00000
Zr3 Zr 0.75000 0.35359 0.61999 1.00000
Zr4 Zr 0.25000 0.64641 0.38001 1.00000
Ni1 Ni 0.00000 0.50000 0.00000 1.00000
Ni2 Ni 0.00000 0.00000 0.50000 1.00000
Ni3 Ni 0.50000 0.00000 0.50000 1.00000
Ni4 Ni 0.50000 0.50000 0.00000 1.00000
P1 P 0.75000 0.84831 0.92868 1.00000
P2 P 0.25000 0.15169 0.07132 1.00000
P3 P 0.25000 0.34831 0.57132 1.00000
P4 P 0.75000 0.65169 0.42868 1.00000
P5 P 0.25000 0.87369 0.68146 1.00000
P6 P 0.75000 0.12631 0.31854 1.00000
P7 P 0.75000 0.37369 0.81854 1.00000
P8 P 0.25000 0.62631 0.18146 1.00000
O1 O 0.55481 0.12524 0.37609 1.00000
O2 O 0.05481 0.87476 0.62391 1.00000
O3 O 0.44519 0.62524 0.12391 1.00000
O4 O 0.94519 0.37476 0.87609 1.00000
O5 O 0.44519 0.87476 0.62391 1.00000
O6 O 0.94519 0.12524 0.37609 1.00000
O7 O 0.55481 0.37476 0.87609 1.00000
O8 O 0.05481 0.62524 0.12391 1.00000
O9 O 0.75000 0.83338 0.47213 1.00000
O10 O 0.25000 0.16662 0.52787 1.00000
O11 O 0.25000 0.33338 0.02787 1.00000
O12 O 0.75000 0.66662 0.97213 1.00000
O13 O 0.25000 0.61703 0.93070 1.00000
O14 O 0.75000 0.38297 0.06930 1.00000
O15 O 0.75000 0.11703 0.56930 1.00000
O16 O 0.25000 0.88297 0.43070 1.00000
O17 O 0.25000 0.70846 0.74588 1.00000
O18 O 0.75000 0.29154 0.25412 1.00000
O19 O 0.75000 0.20846 0.75412 1.00000
O20 O 0.25000 0.79154 0.24588 1.00000
O21 O 0.93281 0.62548 0.36339 1.00000
O22 O 0.43281 0.37452 0.63661 1.00000
O23 O 0.06719 0.12548 0.13661 1.00000
O24 O 0.56719 0.87452 0.86339 1.00000
O25 O 0.06719 0.37452 0.63661 1.00000
O26 O 0.56719 0.62548 0.36339 1.00000
O27 O 0.93281 0.87452 0.86339 1.00000
O28 O 0.43281 0.12548 0.13661 1.00000
O29 O 0.25000 0.47679 0.25578 1.00000
O30 O 0.75000 0.52321 0.74422 1.00000
O31 O 0.75000 0.97679 0.24422 1.00000
O32 O 0.25000 0.02321 0.75578 1.00000
O33 O 0.25000 0.48810 0.49471 1.00000
O34 O 0.75000 0.51190 0.50529 1.00000
O35 O 0.75000 0.98810 0.00529 1.00000
O36 O 0.25000 0.01190 0.99471 1.00000
