Pa4TaO10
Alexandria ALEXAlex-ID: agm006010074 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C10_8_spg166
PaTaO5 Ta PaO2
2023-08-08 10:36:30.206557
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010074).
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 agm006010074
data_agm006010074
_cell_length_a 3.82759
_cell_length_b 3.82759
_cell_length_c 15.47495
_cell_angle_alpha 82.89602
_cell_angle_beta 82.89602
_cell_angle_gamma 60.00001
_cell_volume 194.32831
_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
Pa1 Pa 0.39628 0.39628 0.81115 1.00000
Pa2 Pa 0.79891 0.79891 0.60328 1.00000
Pa3 Pa 0.20109 0.20109 0.39672 1.00000
Pa4 Pa 0.60372 0.60372 0.18885 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
O1 O 0.95395 0.95395 0.13814 1.00000
O2 O 0.14950 0.14950 0.55150 1.00000
O3 O 0.55199 0.55199 0.34404 1.00000
O4 O 0.34594 0.34594 0.96219 1.00000
O5 O 0.74646 0.74646 0.76062 1.00000
O6 O 0.65406 0.65406 0.03781 1.00000
O7 O 0.85050 0.85050 0.44850 1.00000
O8 O 0.25354 0.25354 0.23938 1.00000
O9 O 0.04605 0.04605 0.86186 1.00000
O10 O 0.44801 0.44801 0.65596 1.00000
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