TlPWO6
Alexandria ALEXAlex-ID: agm019395673 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_46_spg70
WO3 TlPO3
2024-09-23 02:55:45.525919
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019395673).
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 agm019395673
data_agm019395673
_cell_length_a 10.04069
_cell_length_b 9.67838
_cell_length_c 8.56589
_cell_angle_alpha 66.45690
_cell_angle_beta 62.08946
_cell_angle_gamma 51.45364
_cell_volume 568.27050
_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
Tl1 Tl 0.16930 0.83070 0.83070 1.00000
Tl2 Tl 0.83070 0.16930 0.16930 1.00000
Tl3 Tl 0.08070 0.41930 0.41930 1.00000
Tl4 Tl 0.41930 0.08070 0.08070 1.00000
P1 P 0.36464 0.36464 0.63536 1.00000
P2 P 0.63536 0.63536 0.36464 1.00000
P3 P 0.88536 0.88536 0.61464 1.00000
P4 P 0.61464 0.61464 0.88536 1.00000
W1 W 0.28176 0.71824 0.28176 1.00000
W2 W 0.71824 0.28176 0.71824 1.00000
W3 W 0.96824 0.53176 0.96824 1.00000
W4 W 0.53176 0.96824 0.53176 1.00000
O1 O 0.38582 0.45120 0.43855 1.00000
O2 O 0.72442 0.43855 0.45120 1.00000
O3 O 0.43855 0.72442 0.38582 1.00000
O4 O 0.45120 0.38582 0.72442 1.00000
O5 O 0.86418 0.79880 0.81145 1.00000
O6 O 0.52558 0.81145 0.79880 1.00000
O7 O 0.81145 0.52558 0.86418 1.00000
O8 O 0.79880 0.86418 0.52558 1.00000
O9 O 0.51366 0.59437 0.09024 1.00000
O10 O 0.80173 0.09024 0.59437 1.00000
O11 O 0.09024 0.80173 0.51366 1.00000
O12 O 0.59437 0.51366 0.80173 1.00000
O13 O 0.56799 0.09071 0.31476 1.00000
O14 O 0.02654 0.31476 0.09071 1.00000
O15 O 0.31476 0.02654 0.56799 1.00000
O16 O 0.09071 0.56799 0.02654 1.00000
O17 O 0.68201 0.15929 0.93524 1.00000
O18 O 0.22346 0.93524 0.15929 1.00000
O19 O 0.93524 0.22346 0.68201 1.00000
O20 O 0.15929 0.68201 0.22346 1.00000
O21 O 0.65563 0.73634 0.44827 1.00000
O22 O 0.15976 0.44827 0.73634 1.00000
O23 O 0.44827 0.15976 0.65563 1.00000
O24 O 0.73634 0.65563 0.15976 1.00000
