PmBeH5
Alexandria ALEXAlex-ID: agm098335708 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_422_spg15
PmH3 BeH2
2025-04-28 16:58:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098335708).
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 agm098335708
data_agm098335708
_cell_length_a 4.21805
_cell_length_b 4.32177
_cell_length_c 8.43382
_cell_angle_alpha 60.78347
_cell_angle_beta 59.99143
_cell_angle_gamma 60.80494
_cell_volume 109.99282
_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
Pm1 Pm 0.45243 0.50537 0.79654 1.00000
Pm2 Pm 0.44893 0.50539 0.29655 1.00000
Be1 Be 0.96046 0.97372 0.05197 1.00000
Be2 Be 0.96173 0.97361 0.55197 1.00000
H1 H 0.73196 0.66378 0.43713 1.00000
H2 H 0.55925 0.09299 0.62335 1.00000
H3 H 0.09259 0.57729 0.11818 1.00000
H4 H 0.72984 0.66395 0.93712 1.00000
H5 H 0.55801 0.09376 0.12218 1.00000
H6 H 0.10238 0.09333 0.85063 1.00000
H7 H 0.10351 0.09320 0.35062 1.00000
H8 H 0.09387 0.57714 0.61820 1.00000
H9 H 0.10400 0.09352 0.62219 1.00000
H10 H 0.10103 0.09295 0.12338 1.00000
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