HfBePd2
Alexandria ALEXAlex-ID: agm069869656 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_547_spg62
HfBePd2
2024-10-26 11:31:55.957598
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm069869656).
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 agm069869656
data_agm069869656
_cell_length_a 5.14206
_cell_length_b 7.03182
_cell_length_c 13.02285
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 470.88074
_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
Hf1 Hf 0.00003 0.75000 0.63733 1.00000
Hf2 Hf 0.50003 0.25000 0.86267 1.00000
Hf3 Hf 0.99997 0.25000 0.36267 1.00000
Hf4 Hf 0.49997 0.75000 0.13733 1.00000
Hf5 Hf 0.27441 0.75000 0.88726 1.00000
Hf6 Hf 0.77441 0.25000 0.61274 1.00000
Hf7 Hf 0.72559 0.25000 0.11274 1.00000
Hf8 Hf 0.22559 0.75000 0.38726 1.00000
Be1 Be 0.77387 0.75000 0.81961 1.00000
Be2 Be 0.27387 0.25000 0.68039 1.00000
Be3 Be 0.22613 0.25000 0.18039 1.00000
Be4 Be 0.72613 0.75000 0.31961 1.00000
Be5 Be 0.48804 0.75000 0.56717 1.00000
Be6 Be 0.98804 0.25000 0.93283 1.00000
Be7 Be 0.51196 0.25000 0.43283 1.00000
Be8 Be 0.01196 0.75000 0.06717 1.00000
Pd1 Pd 0.50388 0.55282 0.71465 1.00000
Pd2 Pd 0.00388 0.44718 0.78535 1.00000
Pd3 Pd 0.49612 0.05282 0.28535 1.00000
Pd4 Pd 0.99612 0.94718 0.21465 1.00000
Pd5 Pd 0.49612 0.44718 0.28535 1.00000
Pd6 Pd 0.99612 0.55282 0.21465 1.00000
Pd7 Pd 0.50388 0.94718 0.71465 1.00000
Pd8 Pd 0.00388 0.05282 0.78535 1.00000
Pd9 Pd 0.24753 0.05124 0.53321 1.00000
Pd10 Pd 0.74753 0.94876 0.96679 1.00000
Pd11 Pd 0.75247 0.55124 0.46679 1.00000
Pd12 Pd 0.25247 0.44876 0.03321 1.00000
Pd13 Pd 0.75247 0.94876 0.46679 1.00000
Pd14 Pd 0.25247 0.05124 0.03321 1.00000
Pd15 Pd 0.24753 0.44876 0.53321 1.00000
Pd16 Pd 0.74753 0.55124 0.96679 1.00000
