Pr(BeH3)2
Alexandria ALEXAlex-ID: agm005654364 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1700_spg65
PrH3 BeH2 PrBe13
2023-06-12 11:10:02.633601
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005654364).
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 agm005654364
data_agm005654364
_cell_length_a 8.39740
_cell_length_b 8.39342
_cell_length_c 3.27974
_cell_angle_alpha 38.59364
_cell_angle_beta 38.62792
_cell_angle_gamma 33.23638
_cell_volume 73.33529
_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
Pr1 Pr 0.00000 0.00000 0.00000 1.00000
Be1 Be 0.71719 0.71812 0.62954 1.00000
Be2 Be 0.28281 0.28188 0.37046 1.00000
H1 H 0.10409 0.63309 0.02565 1.00000
H2 H 0.73885 0.73857 0.04524 1.00000
H3 H 0.63406 0.10190 0.02810 1.00000
H4 H 0.89591 0.36691 0.97435 1.00000
H5 H 0.26115 0.26143 0.95476 1.00000
H6 H 0.36594 0.89810 0.97190 1.00000
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