Hf2H2S
Alexandria ALEXAlex-ID: agm003397151 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_1226_spg36
HfH2 HfS
2022-02-10 18:43:37.238368
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003397151).
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 agm003397151
data_agm003397151
_cell_length_a 3.35422
_cell_length_b 4.98338
_cell_length_c 7.99158
_cell_angle_alpha 90.00000
_cell_angle_beta 102.11414
_cell_angle_gamma 90.00000
_cell_volume 130.60751
_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 0.39958 0.53973 0.79916 1.00000
Hf2 Hf 0.79511 0.03699 0.59023 1.00000
Hf3 Hf 0.20489 0.53699 0.40977 1.00000
Hf4 Hf 0.60042 0.03973 0.20084 1.00000
H1 H 0.95486 0.54920 0.90972 1.00000
H2 H 0.79844 0.46732 0.59689 1.00000
H3 H 0.20156 0.96732 0.40311 1.00000
H4 H 0.04514 0.04920 0.09028 1.00000
S1 S 0.42240 0.04111 0.84480 1.00000
S2 S 0.57760 0.54111 0.15520 1.00000
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