PuTh4P5
Alexandria ALEXAlex-ID: agm006106913 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_149_spg79
PuTh4P5
2023-10-17 21:15:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006106913).
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 agm006106913
data_agm006106913
_cell_length_a 5.82828
_cell_length_b 7.14227
_cell_length_c 7.14227
_cell_angle_alpha 80.41708
_cell_angle_beta 65.91991
_cell_angle_gamma 65.91991
_cell_volume 247.81698
_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
Pu1 Pu 0.00127 0.00000 1.00000 1.00000
Th1 Th 0.40213 0.39820 0.79948 1.00000
Th2 Th 0.80033 0.79948 0.60180 1.00000
Th3 Th 0.20161 0.20052 0.39820 1.00000
Th4 Th 0.59980 0.60180 0.20052 1.00000
P1 P 0.90210 0.39520 0.80250 1.00000
P2 P 0.29731 0.80250 0.60480 1.00000
P3 P 0.70461 0.19750 0.39520 1.00000
P4 P 0.09981 0.60480 0.19750 1.00000
P5 P 0.50133 0.00000 0.00000 1.00000
Get direct link