Ba3PaSe6
Alexandria ALEXAlex-ID: agm003572032 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_308_spg14
Ba5(PaSe4)3 BaSe2 BaSe
2022-04-01 15:44:38.439561
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003572032).
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 agm003572032
data_agm003572032
_cell_length_a 7.82411
_cell_length_b 8.36862
_cell_length_c 10.94010
_cell_angle_alpha 90.00000
_cell_angle_beta 87.74842
_cell_angle_gamma 90.00000
_cell_volume 715.77183
_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 0.53127 0.92154 0.76050 1.00000
Ba2 Ba 0.50000 0.50000 0.00000 1.00000
Ba3 Ba 0.46873 0.07846 0.23950 1.00000
Ba4 Ba 0.03127 0.57846 0.26050 1.00000
Ba5 Ba 0.00000 0.00000 0.50000 1.00000
Ba6 Ba 0.96873 0.42154 0.73950 1.00000
Pa1 Pa 0.50000 0.50000 0.50000 1.00000
Pa2 Pa 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.71649 0.18044 0.94235 1.00000
Se2 Se 0.66782 0.22506 0.58053 1.00000
Se3 Se 0.63881 0.43964 0.26942 1.00000
Se4 Se 0.36119 0.56036 0.73058 1.00000
Se5 Se 0.33218 0.77494 0.41947 1.00000
Se6 Se 0.28351 0.81956 0.05765 1.00000
Se7 Se 0.21649 0.31956 0.44235 1.00000
Se8 Se 0.16782 0.27494 0.08053 1.00000
Se9 Se 0.13881 0.06036 0.76942 1.00000
Se10 Se 0.86119 0.93964 0.23058 1.00000
Se11 Se 0.83218 0.72506 0.91947 1.00000
Se12 Se 0.78351 0.68044 0.55765 1.00000
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