Ba5PuSe6
Alexandria ALEXAlex-ID: agm003676597 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_83_spg12
PuSe BaSe
2022-04-10 03:03:34.960611
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003676597).
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
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# CIF generated by HEAS from Alexandria entry agm003676597
data_agm003676597
_cell_length_a 8.02672
_cell_length_b 8.04006
_cell_length_c 8.03400
_cell_angle_alpha 59.97505
_cell_angle_beta 80.35647
_cell_angle_gamma 70.44066
_cell_volume 422.99689
_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
Ba1 Ba 0.50000 0.16870 0.66259 1.00000
Ba2 Ba 0.00000 0.33397 0.33207 1.00000
Ba3 Ba 0.50000 0.50000 0.00000 1.00000
Ba4 Ba 1.00000 0.66603 0.66793 1.00000
Ba5 Ba 0.50000 0.83130 0.33741 1.00000
Pu1 Pu 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.76197 0.07927 0.31412 1.00000
Se2 Se 0.23803 0.60661 0.31412 1.00000
Se3 Se 0.23895 0.23360 0.00000 1.00000
Se4 Se 0.76105 0.76640 1.00000 1.00000
Se5 Se 0.76197 0.39339 0.68588 1.00000
Se6 Se 0.23803 0.92073 0.68588 1.00000
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