KTh2(PO4)3
Alexandria ALEXAlex-ID: agm005234425 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_42_spg15
KTh2(PO4)3
2022-12-13 06:06:46.139140
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005234425).
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 agm005234425
data_agm005234425
_cell_length_a 9.57019
_cell_length_b 9.57019
_cell_length_c 8.23725
_cell_angle_alpha 78.75091
_cell_angle_beta 78.75091
_cell_angle_gamma 42.32045
_cell_volume 496.70802
_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 0.59732 0.40268 0.25000 1.00000
K2 K 0.40268 0.59732 0.75000 1.00000
Th1 Th 0.75155 0.94047 0.03396 1.00000
Th2 Th 0.05953 0.24845 0.46604 1.00000
Th3 Th 0.24845 0.05953 0.96604 1.00000
Th4 Th 0.94047 0.75155 0.53396 1.00000
P1 P 0.60068 0.78146 0.31582 1.00000
P2 P 0.21854 0.39932 0.18418 1.00000
P3 P 0.39932 0.21854 0.68418 1.00000
P4 P 0.78146 0.60068 0.81582 1.00000
P5 P 0.09758 0.90242 0.25000 1.00000
P6 P 0.90242 0.09758 0.75000 1.00000
O1 O 0.89695 0.96044 0.24368 1.00000
O2 O 0.03956 0.10305 0.25632 1.00000
O3 O 0.10305 0.03956 0.75632 1.00000
O4 O 0.96044 0.89695 0.74368 1.00000
O5 O 0.24739 0.80652 0.09153 1.00000
O6 O 0.19348 0.75261 0.40847 1.00000
O7 O 0.75261 0.19348 0.90847 1.00000
O8 O 0.80652 0.24739 0.59153 1.00000
O9 O 0.72597 0.82584 0.32963 1.00000
O10 O 0.17416 0.27403 0.17037 1.00000
O11 O 0.27403 0.17416 0.67037 1.00000
O12 O 0.82584 0.72597 0.82963 1.00000
O13 O 0.73696 0.54804 0.34568 1.00000
O14 O 0.45196 0.26304 0.15432 1.00000
O15 O 0.26304 0.45196 0.65432 1.00000
O16 O 0.54804 0.73696 0.84568 1.00000
O17 O 0.55162 0.85573 0.12802 1.00000
O18 O 0.14427 0.44838 0.37198 1.00000
O19 O 0.44838 0.14427 0.87198 1.00000
O20 O 0.85573 0.55162 0.62802 1.00000
O21 O 0.39784 0.91155 0.42806 1.00000
O22 O 0.08845 0.60216 0.07194 1.00000
O23 O 0.60216 0.08845 0.57194 1.00000
O24 O 0.91155 0.39784 0.92806 1.00000
