BeCu2HgH8
Alexandria ALEXAlex-ID: agm007205155 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_4_spg155
CuH4 BeH2 Cu HgH4
2024-08-07 23:26:57.291680
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007205155).
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 agm007205155
data_agm007205155
_cell_length_a 7.71771
_cell_length_b 7.71771
_cell_length_c 7.71771
_cell_angle_alpha 32.26558
_cell_angle_beta 32.26558
_cell_angle_gamma 32.26558
_cell_volume 116.44792
_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
Be1 Be 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.30704 0.30704 0.30704 1.00000
Cu2 Cu 0.69296 0.69296 0.69296 1.00000
Hg1 Hg 0.50000 0.50000 0.50000 1.00000
H1 H 0.23684 0.23684 0.23684 1.00000
H2 H 0.93416 0.26266 0.66966 1.00000
H3 H 0.76316 0.76316 0.76316 1.00000
H4 H 0.26266 0.66966 0.93416 1.00000
H5 H 0.73734 0.33034 0.06584 1.00000
H6 H 0.66966 0.93416 0.26266 1.00000
H7 H 0.33034 0.06584 0.73734 1.00000
H8 H 0.06584 0.73734 0.33034 1.00000
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