Ca8Cu4Hg
Alexandria ALEXAlex-ID: agm097600271 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1597_spg6
Ca2Cu Ca5Cu2Hg CaCu
2025-06-02 14:31:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097600271).
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 agm097600271
data_agm097600271
_cell_length_a 4.07046
_cell_length_b 9.40775
_cell_length_c 11.18706
_cell_angle_alpha 62.36264
_cell_angle_beta 89.98517
_cell_angle_gamma 89.99197
_cell_volume 379.51605
_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 0.61553 0.46864 0.01433 1.00000
Ca2 Ca 0.61532 0.62010 0.29360 1.00000
Ca3 Ca 0.61561 0.62417 0.61299 1.00000
Ca4 Ca 0.61546 0.15660 0.60750 1.00000
Ca5 Ca 0.61520 0.00772 0.26236 1.00000
Ca6 Ca 0.11551 0.29653 0.31705 1.00000
Ca7 Ca 0.11560 0.21368 0.87554 1.00000
Ca8 Ca 0.11565 0.80910 0.79647 1.00000
Cu1 Cu 0.11509 0.88312 0.13363 1.00000
Cu2 Cu 0.11539 0.64325 0.09211 1.00000
Cu3 Cu 0.11522 0.42232 0.53632 1.00000
Cu4 Cu 0.11495 0.93874 0.50184 1.00000
Hg1 Hg 0.61547 0.91602 0.95625 1.00000
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