Ca2H8W
Alexandria ALEXAlex-ID: agm080874445 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_875_spg1
Ca2H8W
2025-03-01 04:48:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080874445).
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 agm080874445
data_agm080874445
_cell_length_a 5.57798
_cell_length_b 5.45666
_cell_length_c 5.45644
_cell_angle_alpha 61.48363
_cell_angle_beta 59.27741
_cell_angle_gamma 59.27812
_cell_volume 117.35209
_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 0.24826 0.25137 0.24865 1.00000
Ca2 Ca 0.75169 0.75144 0.74852 1.00000
H1 H 0.81483 0.42335 0.18170 1.00000
H2 H 0.66948 0.77775 0.33039 1.00000
H3 H 0.18513 0.81816 0.57709 1.00000
H4 H 0.33022 0.66972 0.22242 1.00000
H5 H 0.78141 0.21880 0.66084 1.00000
H6 H 0.43650 0.56661 0.81655 1.00000
H7 H 0.56379 0.18357 0.43297 1.00000
H8 H 0.21869 0.33895 0.78115 1.00000
W1 W 0.49999 0.50028 0.49973 1.00000
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