Pu2(ScTi)3
Alexandria ALEXAlex-ID: agm009972010 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_200_spg2
Pu Sc Ti
2024-04-06 14:58:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009972010).
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 agm009972010
data_agm009972010
_cell_length_a 5.33949
_cell_length_b 5.37748
_cell_length_c 12.04103
_cell_angle_alpha 94.38097
_cell_angle_beta 98.34389
_cell_angle_gamma 80.13167
_cell_volume 336.54215
_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 0.08020 0.14453 0.84733 1.00000
Pu2 Pu 0.16400 0.85431 0.40867 1.00000
Pu3 Pu 0.83600 0.14569 0.59133 1.00000
Pu4 Pu 0.91980 0.85547 0.15267 1.00000
Sc1 Sc 0.58805 0.11777 0.34552 1.00000
Sc2 Sc 0.65542 0.86677 0.90869 1.00000
Sc3 Sc 0.34458 0.13323 0.09131 1.00000
Sc4 Sc 0.41195 0.88223 0.65448 1.00000
Sc5 Sc 0.02327 0.37325 0.28135 1.00000
Sc6 Sc 0.97673 0.62675 0.71865 1.00000
Ti1 Ti 0.28338 0.38324 0.53095 1.00000
Ti2 Ti 0.22303 0.62017 0.97202 1.00000
Ti3 Ti 0.77697 0.37983 0.02798 1.00000
Ti4 Ti 0.71662 0.61676 0.46905 1.00000
Ti5 Ti 0.47539 0.63269 0.20979 1.00000
Ti6 Ti 0.52461 0.36731 0.79021 1.00000
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