K2ScTi(PO4)3
Alexandria ALEXAlex-ID: agm011201465 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E12_5_spg5
K2ScTi(PO4)3
2024-07-23 21:42:06.966572
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011201465).
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 agm011201465
data_agm011201465
_cell_length_a 8.90114
_cell_length_b 8.90114
_cell_length_c 9.29685
_cell_angle_alpha 61.48999
_cell_angle_beta 61.48999
_cell_angle_gamma 60.19364
_cell_volume 533.08047
_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 0.03078 0.50263 0.75644 1.00000
K2 K 0.49737 0.96922 0.24356 1.00000
K3 K 0.09369 0.25311 0.50926 1.00000
K4 K 0.74689 0.90631 0.49074 1.00000
Sc1 Sc 0.84754 0.35517 0.19470 1.00000
Sc2 Sc 0.64483 0.15246 0.80530 1.00000
Ti1 Ti 0.34413 0.83680 0.70926 1.00000
Ti2 Ti 0.16320 0.65587 0.29074 1.00000
P1 P 0.54102 0.74831 0.98849 1.00000
P2 P 0.25169 0.45898 0.01151 1.00000
P3 P 0.96768 0.03232 0.00000 1.00000
P4 P 0.04815 0.95185 0.50000 1.00000
P5 P 0.73919 0.54839 0.49883 1.00000
P6 P 0.45161 0.26081 0.50117 1.00000
O1 O 0.47513 0.24683 0.66076 1.00000
O2 O 0.87450 0.97518 0.65656 1.00000
O3 O 0.70692 0.57706 0.01852 1.00000
O4 O 0.73361 0.37394 0.65542 1.00000
O5 O 0.36727 0.72510 0.15015 1.00000
O6 O 0.56142 0.92119 0.96134 1.00000
O7 O 0.07881 0.43858 0.03866 1.00000
O8 O 0.42294 0.29308 0.98148 1.00000
O9 O 0.79977 0.05372 0.97398 1.00000
O10 O 0.02482 0.12550 0.34344 1.00000
O11 O 0.08867 0.78406 0.45558 1.00000
O12 O 0.75317 0.52487 0.33924 1.00000
O13 O 0.22723 0.49441 0.17201 1.00000
O14 O 0.94628 0.20023 0.02602 1.00000
O15 O 0.00551 0.86131 0.16185 1.00000
O16 O 0.21594 0.91133 0.54442 1.00000
O17 O 0.56498 0.71581 0.54078 1.00000
O18 O 0.90920 0.58894 0.46260 1.00000
O19 O 0.41106 0.09080 0.53740 1.00000
O20 O 0.62606 0.26639 0.34458 1.00000
O21 O 0.27490 0.63273 0.84985 1.00000
O22 O 0.28419 0.43502 0.45922 1.00000
O23 O 0.13869 0.99449 0.83815 1.00000
O24 O 0.50559 0.77277 0.82799 1.00000
