NaCe(PO3)4
Alexandria ALEXAlex-ID: agm021909705 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D12_17_spg15
NaCe(PO3)4
2024-11-17 09:23:09.851747
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021909705).
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 agm021909705
data_agm021909705
_cell_length_a 9.21997
_cell_length_b 9.21997
_cell_length_c 10.13254
_cell_angle_alpha 57.41324
_cell_angle_beta 57.41324
_cell_angle_gamma 47.43651
_cell_volume 513.02398
_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
Na1 Na 0.20747 0.79253 0.75000 1.00000
Na2 Na 0.79253 0.20747 0.25000 1.00000
Ce1 Ce 0.71254 0.28746 0.75000 1.00000
Ce2 Ce 0.28746 0.71254 0.25000 1.00000
P1 P 0.22314 0.48405 0.68516 1.00000
P2 P 0.51595 0.77686 0.81484 1.00000
P3 P 0.77686 0.51595 0.31484 1.00000
P4 P 0.48405 0.22314 0.18516 1.00000
P5 P 0.83340 0.88248 0.62700 1.00000
P6 P 0.11752 0.16660 0.87300 1.00000
P7 P 0.16660 0.11752 0.37300 1.00000
P8 P 0.88248 0.83340 0.12700 1.00000
O1 O 0.36736 0.48642 0.71097 1.00000
O2 O 0.51358 0.63264 0.78903 1.00000
O3 O 0.63264 0.51358 0.28903 1.00000
O4 O 0.48642 0.36736 0.21097 1.00000
O5 O 0.26466 0.47789 0.52298 1.00000
O6 O 0.52211 0.73534 0.97702 1.00000
O7 O 0.73534 0.52211 0.47702 1.00000
O8 O 0.47789 0.26466 0.02298 1.00000
O9 O 0.69662 0.80542 0.66778 1.00000
O10 O 0.19458 0.30338 0.83222 1.00000
O11 O 0.30338 0.19458 0.33222 1.00000
O12 O 0.80542 0.69662 0.16778 1.00000
O13 O 0.99900 0.68855 0.72986 1.00000
O14 O 0.31145 0.00100 0.77014 1.00000
O15 O 0.00100 0.31145 0.27014 1.00000
O16 O 0.68855 0.99900 0.22986 1.00000
O17 O 0.70765 0.05825 0.69488 1.00000
O18 O 0.94175 0.29235 0.80512 1.00000
O19 O 0.29235 0.94175 0.30512 1.00000
O20 O 0.05825 0.70765 0.19488 1.00000
O21 O 0.93846 0.91094 0.44639 1.00000
O22 O 0.08906 0.06154 0.05361 1.00000
O23 O 0.06154 0.08906 0.55361 1.00000
O24 O 0.91094 0.93846 0.94639 1.00000
