CsY(PO3)4
Alexandria ALEXAlex-ID: agm022020177 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D12_11_spg15
Y(PO3)3 CsPO3
2024-10-24 22:25:50.082728
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022020177).
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 agm022020177
data_agm022020177
_cell_length_a 7.73562
_cell_length_b 7.73562
_cell_length_c 10.67478
_cell_angle_alpha 78.76811
_cell_angle_beta 78.76811
_cell_angle_gamma 117.77782
_cell_volume 523.47080
_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
Cs1 Cs 0.80414 0.19586 0.75000 1.00000
Cs2 Cs 0.19586 0.80414 0.25000 1.00000
Y1 Y 0.12502 0.87498 0.75000 1.00000
Y2 Y 0.87498 0.12502 0.25000 1.00000
P1 P 0.24635 0.30205 0.45100 1.00000
P2 P 0.29740 0.61615 0.97896 1.00000
P3 P 0.70260 0.38385 0.02104 1.00000
P4 P 0.69795 0.75365 0.04900 1.00000
P5 P 0.75365 0.69795 0.54900 1.00000
P6 P 0.30205 0.24635 0.95100 1.00000
P7 P 0.38385 0.70260 0.52104 1.00000
P8 P 0.61615 0.29740 0.47896 1.00000
O1 O 0.73337 0.48562 0.53550 1.00000
O2 O 0.47779 0.10650 0.60031 1.00000
O3 O 0.26663 0.51438 0.46450 1.00000
O4 O 0.21278 0.69145 0.62385 1.00000
O5 O 0.83797 0.73238 0.66196 1.00000
O6 O 0.89350 0.52221 0.89969 1.00000
O7 O 0.52221 0.89350 0.39969 1.00000
O8 O 0.14182 0.13671 0.08952 1.00000
O9 O 0.10650 0.47779 0.10031 1.00000
O10 O 0.48562 0.73337 0.03550 1.00000
O11 O 0.26762 0.16203 0.83804 1.00000
O12 O 0.30855 0.78722 0.87615 1.00000
O13 O 0.85818 0.86329 0.91048 1.00000
O14 O 0.16203 0.26762 0.33804 1.00000
O15 O 0.69145 0.21278 0.12385 1.00000
O16 O 0.36292 0.48579 0.90132 1.00000
O17 O 0.13671 0.14182 0.58952 1.00000
O18 O 0.51438 0.26663 0.96450 1.00000
O19 O 0.51421 0.63708 0.59868 1.00000
O20 O 0.86329 0.85818 0.41048 1.00000
O21 O 0.73238 0.83797 0.16196 1.00000
O22 O 0.78722 0.30855 0.37615 1.00000
O23 O 0.63708 0.51421 0.09868 1.00000
O24 O 0.48579 0.36292 0.40132 1.00000
