KTa(PO4)2
Alexandria ALEXAlex-ID: agm004875139 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_324_spg148
KTa(PO4)2
2023-01-05 06:00:30.434728
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875139).
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 agm004875139
data_agm004875139
_cell_length_a 5.24768
_cell_length_b 5.24768
_cell_length_c 9.05286
_cell_angle_alpha 73.15189
_cell_angle_beta 73.15189
_cell_angle_gamma 60.00000
_cell_volume 203.44916
_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 0.00000 1.00000
Ta1 Ta 0.50000 0.50000 0.50000 1.00000
P1 P 0.76414 0.76414 0.70757 1.00000
P2 P 0.23586 0.23586 0.29243 1.00000
O1 O 0.70589 0.70589 0.88232 1.00000
O2 O 0.29411 0.29411 0.11768 1.00000
O3 O 0.36977 0.36975 0.36468 1.00000
O4 O 0.63025 0.63023 0.63532 1.00000
O5 O 0.10420 0.63025 0.63532 1.00000
O6 O 0.36975 0.89580 0.36468 1.00000
O7 O 0.89580 0.36977 0.36468 1.00000
O8 O 0.63023 0.10420 0.63532 1.00000
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