KCaY(PO4)2
Alexandria ALEXAlex-ID: agm010923552 · Space group: P6_2 (#171)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E8_12_spg172
KCaY(PO4)2
2025-01-03 06:42:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010923552).
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 agm010923552
data_agm010923552
_cell_length_a 6.96183
_cell_length_b 6.96183
_cell_length_c 12.87679
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 540.48624
_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
K1 K 0.00000 0.00000 0.15448 1.00000
K2 K 0.00000 0.00000 0.48781 1.00000
K3 K 0.00000 0.00000 0.82114 1.00000
Ca1 Ca 0.50000 0.00000 0.40949 1.00000
Ca2 Ca 0.50000 0.50000 0.74282 1.00000
Ca3 Ca 0.00000 0.50000 0.07616 1.00000
Y1 Y 0.50000 0.00000 0.91697 1.00000
Y2 Y 0.50000 0.50000 0.25030 1.00000
Y3 Y 0.00000 0.50000 0.58363 1.00000
P1 P 0.50000 0.00000 0.15796 1.00000
P2 P 0.50000 0.00000 0.67333 1.00000
P3 P 0.50000 0.50000 0.00666 1.00000
P4 P 0.50000 0.50000 0.49129 1.00000
P5 P 0.00000 0.50000 0.33999 1.00000
P6 P 0.00000 0.50000 0.82462 1.00000
O1 O 0.13368 0.69922 0.41507 1.00000
O2 O 0.14072 0.70126 0.89650 1.00000
O3 O 0.30035 0.86592 0.08373 1.00000
O4 O 0.29838 0.85828 0.60187 1.00000
O5 O 0.14172 0.44011 0.26854 1.00000
O6 O 0.13408 0.43443 0.75039 1.00000
O7 O 0.29874 0.43945 0.56316 1.00000
O8 O 0.30078 0.43445 0.08174 1.00000
O9 O 0.56055 0.85928 0.22983 1.00000
O10 O 0.56555 0.86632 0.74841 1.00000
O11 O 0.56557 0.69965 0.41706 1.00000
O12 O 0.55989 0.70162 0.93521 1.00000
O13 O 0.43443 0.30035 0.41706 1.00000
O14 O 0.44011 0.29838 0.93521 1.00000
O15 O 0.43945 0.14072 0.22983 1.00000
O16 O 0.43445 0.13368 0.74841 1.00000
O17 O 0.69922 0.56555 0.08174 1.00000
O18 O 0.70126 0.56055 0.56316 1.00000
O19 O 0.85828 0.55989 0.26854 1.00000
O20 O 0.86592 0.56557 0.75039 1.00000
O21 O 0.69965 0.13408 0.08373 1.00000
O22 O 0.70162 0.14172 0.60187 1.00000
O23 O 0.86632 0.30078 0.41507 1.00000
O24 O 0.85928 0.29874 0.89650 1.00000
