Ta3Bi(PO4)6
Alexandria ALEXAlex-ID: agm021004896 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D24_0_spg146
Ta3Bi(PO4)6
2024-12-11 11:56:05
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021004896).
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 agm021004896
data_agm021004896
_cell_length_a 9.14317
_cell_length_b 9.14317
_cell_length_c 9.14317
_cell_angle_alpha 57.90653
_cell_angle_beta 57.90653
_cell_angle_gamma 57.90653
_cell_volume 514.50711
_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
Ta1 Ta 0.85813 0.85813 0.85813 1.00000
Ta2 Ta 0.64235 0.64235 0.64235 1.00000
Ta3 Ta 0.14261 0.14261 0.14261 1.00000
Bi1 Bi 0.36218 0.36218 0.36218 1.00000
P1 P 0.53823 0.95917 0.24942 1.00000
P2 P 0.95917 0.24942 0.53823 1.00000
P3 P 0.24942 0.53823 0.95917 1.00000
P4 P 0.01071 0.77434 0.46694 1.00000
P5 P 0.77434 0.46694 0.01071 1.00000
P6 P 0.46694 0.01071 0.77434 1.00000
O1 O 0.53738 0.13081 0.23628 1.00000
O2 O 0.13081 0.23628 0.53738 1.00000
O3 O 0.23628 0.53738 0.13081 1.00000
O4 O 0.95545 0.84859 0.61278 1.00000
O5 O 0.84859 0.61278 0.95545 1.00000
O6 O 0.61278 0.95545 0.84859 1.00000
O7 O 0.48997 0.83920 0.75527 1.00000
O8 O 0.83920 0.75527 0.48997 1.00000
O9 O 0.75527 0.48997 0.83920 1.00000
O10 O 0.99705 0.21791 0.36726 1.00000
O11 O 0.21791 0.36726 0.99705 1.00000
O12 O 0.36726 0.99705 0.21791 1.00000
O13 O 0.48391 0.17009 0.59561 1.00000
O14 O 0.17009 0.59561 0.48391 1.00000
O15 O 0.59561 0.48391 0.17009 1.00000
O16 O 0.88180 0.10357 0.72020 1.00000
O17 O 0.10357 0.72020 0.88180 1.00000
O18 O 0.72020 0.88180 0.10357 1.00000
O19 O 0.54087 0.80103 0.44020 1.00000
O20 O 0.80103 0.44020 0.54087 1.00000
O21 O 0.44020 0.54087 0.80103 1.00000
O22 O 0.06194 0.92934 0.28001 1.00000
O23 O 0.92934 0.28001 0.06194 1.00000
O24 O 0.28001 0.06194 0.92934 1.00000
