CaH6W
Alexandria ALEXAlex-ID: agm076238887 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_4_spg166
Ca2H8W H2 W
2025-06-25 18:15:33
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076238887).
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 agm076238887
data_agm076238887
_cell_length_a 3.17634
_cell_length_b 4.36923
_cell_length_c 5.41246
_cell_angle_alpha 67.11275
_cell_angle_beta 90.00024
_cell_angle_gamma 90.01391
_cell_volume 69.20120
_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 0.05468 0.57263 0.00715 1.00000
H1 H 0.05467 0.01890 0.55212 1.00000
H2 H 0.55497 0.60369 0.29178 1.00000
H3 H 0.55455 0.79120 0.62381 1.00000
H4 H 0.05493 0.43471 0.62569 1.00000
H5 H 0.55518 0.00331 0.93240 1.00000
H6 H 0.55402 0.14534 0.27889 1.00000
W1 W 0.55471 0.22097 0.57223 1.00000
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