ThPaRe
Alexandria ALEXAlex-ID: agm005692017 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_63_spg74
Pa2Re PaRe2 Th
2023-06-18 07:35:03.065965
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692017).
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 agm005692017
data_agm005692017
_cell_length_a 5.77345
_cell_length_b 5.77346
_cell_length_c 5.77346
_cell_angle_alpha 96.01550
_cell_angle_beta 115.38246
_cell_angle_gamma 117.81017
_cell_volume 142.16094
_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
Th1 Th 0.25000 0.11157 0.36157 1.00000
Th2 Th 0.75000 0.88843 0.63843 1.00000
Pa1 Pa 0.00000 0.50000 0.50000 1.00000
Pa2 Pa 0.50000 0.50000 0.00000 1.00000
Re1 Re 0.50000 0.00000 0.00000 1.00000
Re2 Re 0.00000 0.50000 0.00000 1.00000
