Ba2PaSe9
Alexandria ALEXAlex-ID: agm101907910 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_435_spg3
Ba5(PaSe4)3 BaSe2 Se
2025-05-21 07:41:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101907910).
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 agm101907910
data_agm101907910
_cell_length_a 4.39005
_cell_length_b 7.68774
_cell_length_c 11.20429
_cell_angle_alpha 98.43773
_cell_angle_beta 104.66083
_cell_angle_gamma 89.79418
_cell_volume 361.64618
_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 0.40132 0.26336 0.63159 1.00000
Ba2 Ba 0.19477 0.69200 0.32489 1.00000
Pa1 Pa 0.03955 0.15467 0.07090 1.00000
Se1 Se 0.37653 0.06903 0.87823 1.00000
Se2 Se 0.05269 0.34510 0.86910 1.00000
Se3 Se 0.80926 0.49305 0.49409 1.00000
Se4 Se 0.77275 0.80439 0.96182 1.00000
Se5 Se 0.59212 0.92041 0.14577 1.00000
Se6 Se 0.04232 0.74921 0.64104 1.00000
Se7 Se 0.60850 0.39719 0.15366 1.00000
Se8 Se 0.80800 0.95618 0.50347 1.00000
Se9 Se 0.30220 0.15542 0.32545 1.00000
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