Hf4Sb3H2
Alexandria ALEXAlex-ID: agm003340922 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_317_spg15
HfSb HfH2
2022-01-27 05:28:01.950242
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003340922).
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 agm003340922
data_agm003340922
_cell_length_a 5.85875
_cell_length_b 7.88069
_cell_length_c 7.88069
_cell_angle_alpha 67.27049
_cell_angle_beta 79.67319
_cell_angle_gamma 79.67320
_cell_volume 327.73022
_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 0.43886 0.87101 0.34301 1.00000
Hf2 Hf 0.06114 0.65699 0.12899 1.00000
Hf3 Hf 0.56114 0.12899 0.65699 1.00000
Hf4 Hf 0.93886 0.34301 0.87101 1.00000
Hf5 Hf 0.12101 0.23072 0.35823 1.00000
Hf6 Hf 0.37899 0.64177 0.76928 1.00000
Hf7 Hf 0.87899 0.76928 0.64177 1.00000
Hf8 Hf 0.62101 0.35823 0.23072 1.00000
Sb1 Sb 0.93030 0.98472 0.23519 1.00000
Sb2 Sb 0.56970 0.76481 0.01528 1.00000
Sb3 Sb 0.06970 0.01528 0.76481 1.00000
Sb4 Sb 0.43030 0.23519 0.98472 1.00000
Sb5 Sb 0.25000 0.50334 0.49666 1.00000
Sb6 Sb 0.75000 0.49666 0.50334 1.00000
H1 H 0.45335 0.13025 0.40905 1.00000
H2 H 0.04665 0.59095 0.86975 1.00000
H3 H 0.54665 0.86975 0.59095 1.00000
H4 H 0.95335 0.40905 0.13025 1.00000
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