Ba(Ca2Hg)4
Alexandria ALEXAlex-ID: agm098128201 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1386_spg8
Ca2Hg Ba
2025-06-02 14:40:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098128201).
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 agm098128201
data_agm098128201
_cell_length_a 4.02653
_cell_length_b 10.06186
_cell_length_c 11.71080
_cell_angle_alpha 76.12470
_cell_angle_beta 89.99656
_cell_angle_gamma 90.00383
_cell_volume 460.61115
_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
Ba1 Ba 0.57719 0.95064 0.98193 1.00000
Ca1 Ca 0.07684 0.13900 0.22437 1.00000
Ca2 Ca 0.07708 0.60093 0.00766 1.00000
Ca3 Ca 0.57714 0.63005 0.71746 1.00000
Ca4 Ca 0.57688 0.31047 0.61064 1.00000
Ca5 Ca 0.57682 0.81440 0.40211 1.00000
Ca6 Ca 0.57680 0.48012 0.29979 1.00000
Ca7 Ca 0.07697 0.30288 0.87959 1.00000
Ca8 Ca 0.07686 0.97296 0.64697 1.00000
Hg1 Hg 0.07685 0.76283 0.20758 1.00000
Hg2 Hg 0.57693 0.35228 0.06719 1.00000
Hg3 Hg 0.07689 0.56139 0.51607 1.00000
Hg4 Hg 0.57675 0.12204 0.43863 1.00000
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