Ca6GaHg3
Alexandria ALEXAlex-ID: agm006080992 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_1100_spg11
Ca3Hg2 Ca5Ga2Hg CaHg
2023-09-13 06:17:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006080992).
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 agm006080992
data_agm006080992
_cell_length_a 5.43402
_cell_length_b 9.42744
_cell_length_c 11.89007
_cell_angle_alpha 107.66472
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 580.39451
_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 0.25000 0.48836 0.09670 1.00000
Ca2 Ca 0.75000 0.51164 0.90330 1.00000
Ca3 Ca 0.25000 0.14010 0.17838 1.00000
Ca4 Ca 0.75000 0.85990 0.82162 1.00000
Ca5 Ca 0.25000 0.63627 0.67229 1.00000
Ca6 Ca 0.75000 0.36373 0.32771 1.00000
Ca7 Ca 0.25000 0.23559 0.50256 1.00000
Ca8 Ca 0.75000 0.76441 0.49744 1.00000
Ca9 Ca 0.25000 0.85377 0.33141 1.00000
Ca10 Ca 0.75000 0.14623 0.66859 1.00000
Ca11 Ca 0.25000 0.10395 0.87837 1.00000
Ca12 Ca 0.75000 0.89605 0.12163 1.00000
Ga1 Ga 0.25000 0.93639 0.61652 1.00000
Ga2 Ga 0.75000 0.06361 0.38348 1.00000
Hg1 Hg 0.25000 0.53977 0.38584 1.00000
Hg2 Hg 0.75000 0.46023 0.61416 1.00000
Hg3 Hg 0.25000 0.37135 0.78579 1.00000
Hg4 Hg 0.75000 0.62865 0.21421 1.00000
Hg5 Hg 0.25000 0.78323 0.96836 1.00000
Hg6 Hg 0.75000 0.21677 0.03164 1.00000
