Ba3(HgP)4
Alexandria ALEXAlex-ID: agm009983243 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C4_77_spg2
Ba3P4 Hg
2024-03-31 17:09:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009983243).
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 agm009983243
data_agm009983243
_cell_length_a 4.50590
_cell_length_b 4.77930
_cell_length_c 16.73637
_cell_angle_alpha 97.35122
_cell_angle_beta 91.62899
_cell_angle_gamma 91.18871
_cell_volume 357.20293
_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 0.54470 0.18437 0.32499 1.00000
Ba2 Ba 0.45530 0.81563 0.67501 1.00000
Ba3 Ba 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.21636 0.60451 0.16915 1.00000
Hg2 Hg 0.19634 0.74081 0.46914 1.00000
Hg3 Hg 0.80366 0.25919 0.53086 1.00000
Hg4 Hg 0.78364 0.39549 0.83085 1.00000
P1 P 0.58557 0.50670 0.06317 1.00000
P2 P 0.41443 0.49330 0.93683 1.00000
P3 P 0.97562 0.32047 0.69660 1.00000
P4 P 0.02438 0.67953 0.30340 1.00000
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