PaNi2AsO8
Alexandria ALEXAlex-ID: agm004901302 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_356_spg65
Ni17(As3O16)2 PaAsO5 NiO8 Pa2O5
2023-01-04 21:20:50.916527
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004901302).
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
@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…
# CIF generated by HEAS from Alexandria entry agm004901302
data_agm004901302
_cell_length_a 4.60052
_cell_length_b 4.60046
_cell_length_c 6.53233
_cell_angle_alpha 89.99567
_cell_angle_beta 89.99590
_cell_angle_gamma 90.05799
_cell_volume 138.25362
_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
Pa1 Pa 0.00000 0.00000 0.50000 1.00000
Ni1 Ni 0.50000 0.50000 0.77058 1.00000
Ni2 Ni 0.50000 0.50000 0.22942 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
O1 O 0.18996 0.80959 0.21152 1.00000
O2 O 0.71458 0.71481 0.99997 1.00000
O3 O 0.80980 0.19017 0.21152 1.00000
O4 O 0.81004 0.19041 0.78848 1.00000
O5 O 0.28542 0.28519 0.00003 1.00000
O6 O 0.19020 0.80983 0.78848 1.00000
O7 O 0.68676 0.68694 0.50015 1.00000
O8 O 0.31324 0.31306 0.49985 1.00000
Get direct link