PuZr3Sc2
Alexandria ALEXAlex-ID: agm005679962 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2963_spg1
ZrSc2 Zr3Sc Pu
2023-08-24 23:37:31.212920
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679962).
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 agm005679962
data_agm005679962
_cell_length_a 10.82576
_cell_length_b 11.75494
_cell_length_c 8.61318
_cell_angle_alpha 98.80222
_cell_angle_beta 73.44399
_cell_angle_gamma 146.62847
_cell_volume 570.37068
_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 0.28076 0.44786 0.67484 1.00000
Pu2 Pu 0.60107 0.77442 0.35184 1.00000
Pu3 Pu 0.03853 0.69904 0.17180 1.00000
Pu4 Pu 0.35352 0.02275 0.84974 1.00000
Zr1 Zr 0.43438 0.35130 0.82093 1.00000
Zr2 Zr 0.77242 0.68728 0.48645 1.00000
Zr3 Zr 0.10005 0.01751 0.15803 1.00000
Zr4 Zr 0.93192 0.84693 0.81603 1.00000
Zr5 Zr 0.26206 0.18004 0.49030 1.00000
Zr6 Zr 0.60316 0.52078 0.15563 1.00000
Zr7 Zr 0.00986 0.42585 0.98828 1.00000
Zr8 Zr 0.34583 0.76705 0.65945 1.00000
Zr9 Zr 0.68352 0.10009 0.31829 1.00000
Zr10 Zr 0.17811 0.59293 0.32036 1.00000
Zr11 Zr 0.52060 0.93645 0.98918 1.00000
Zr12 Zr 0.84715 0.26243 0.65268 1.00000
Sc1 Sc 0.10710 0.27159 0.34308 1.00000
Sc2 Sc 0.44190 0.60559 0.01130 1.00000
Sc3 Sc 0.77728 0.94304 0.67868 1.00000
Sc4 Sc 0.52949 0.19899 0.18089 1.00000
Sc5 Sc 0.85031 0.51913 0.84615 1.00000
Sc6 Sc 0.19049 0.85766 0.51002 1.00000
Sc7 Sc 0.94367 0.11020 0.01321 1.00000
Sc8 Sc 0.69679 0.36112 0.51282 1.00000
