HfSc2Pd3
Alexandria ALEXAlex-ID: agm040981237 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_6318_spg2
HfSc5Pd6 HfPd
2025-04-15 09:17:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040981237).
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 agm040981237
data_agm040981237
_cell_length_a 6.92412
_cell_length_b 8.04053
_cell_length_c 8.41201
_cell_angle_alpha 101.35135
_cell_angle_beta 93.08969
_cell_angle_gamma 99.30488
_cell_volume 451.34214
_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 0.01063 0.36008 0.72111 1.00000
Hf2 Hf 0.00101 0.29063 0.28874 1.00000
Hf3 Hf 0.83581 0.95601 0.45374 1.00000
Hf4 Hf 0.17610 0.69457 0.55589 1.00000
Sc1 Sc 0.67131 0.62152 0.62177 1.00000
Sc2 Sc 0.50813 0.36232 0.22114 1.00000
Sc3 Sc 0.50347 0.28831 0.78868 1.00000
Sc4 Sc 0.34041 0.02908 0.38786 1.00000
Sc5 Sc 0.84144 0.02817 0.88772 1.00000
Sc6 Sc 0.33557 0.95407 0.95317 1.00000
Sc7 Sc 0.67635 0.69654 0.05647 1.00000
Sc8 Sc 0.17027 0.62247 0.12191 1.00000
Pd1 Pd 0.82049 0.38018 0.01387 1.00000
Pd2 Pd 0.31445 0.38059 0.51319 1.00000
Pd3 Pd 0.19109 0.27035 0.99593 1.00000
Pd4 Pd 0.69718 0.26991 0.49665 1.00000
Pd5 Pd 0.65110 0.04740 0.18173 1.00000
Pd6 Pd 0.14792 0.04287 0.67867 1.00000
Pd7 Pd 0.52650 0.93806 0.65997 1.00000
Pd8 Pd 0.02469 0.94343 0.16332 1.00000
Pd9 Pd 0.48532 0.71264 0.34961 1.00000
Pd10 Pd 0.98720 0.70738 0.84623 1.00000
Pd11 Pd 0.36074 0.60325 0.82803 1.00000
Pd12 Pd 0.86383 0.60776 0.33104 1.00000
