CaHfH6
Alexandria ALEXAlex-ID: agm080224688 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_3_spg12
CaH10 Hf4H15 CaHfH5
2025-06-25 17:57:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080224688).
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 agm080224688
data_agm080224688
_cell_length_a 3.45722
_cell_length_b 3.45737
_cell_length_c 5.72570
_cell_angle_alpha 82.69834
_cell_angle_beta 97.28918
_cell_angle_gamma 98.72349
_cell_volume 66.69319
_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
Ca1 Ca 0.49998 0.50002 0.50002 1.00000
Hf1 Hf 0.00000 1.00000 0.00001 1.00000
H1 H 0.92622 0.07397 0.64351 1.00000
H2 H 0.07375 0.92605 0.35648 1.00000
H3 H 0.97823 0.53564 0.81493 1.00000
H4 H 0.02181 0.46436 0.18506 1.00000
H5 H 0.53571 0.97871 0.18510 1.00000
H6 H 0.46429 0.02125 0.81489 1.00000
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