V2HgH6
Alexandria ALEXAlex-ID: agm071242876 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_5866_spg212
HgH4 VH2 Hg
2024-08-06 21:50:53.767887
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071242876).
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 agm071242876
data_agm071242876
_cell_length_a 6.70733
_cell_length_b 6.70733
_cell_length_c 6.70733
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 301.75155
_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
V1 V 0.49559 0.49559 0.49559 1.00000
V2 V 0.00441 0.50441 0.99559 1.00000
V3 V 0.50441 0.99559 0.00441 1.00000
V4 V 0.99559 0.00441 0.50441 1.00000
V5 V 0.74559 0.24559 0.25441 1.00000
V6 V 0.75441 0.75441 0.75441 1.00000
V7 V 0.24559 0.25441 0.74559 1.00000
V8 V 0.25441 0.74559 0.24559 1.00000
Hg1 Hg 0.12500 0.12500 0.12500 1.00000
Hg2 Hg 0.37500 0.87500 0.62500 1.00000
Hg3 Hg 0.87500 0.62500 0.37500 1.00000
Hg4 Hg 0.62500 0.37500 0.87500 1.00000
H1 H 0.75001 0.04862 0.08130 1.00000
H2 H 0.74999 0.95138 0.58130 1.00000
H3 H 0.24999 0.54862 0.41870 1.00000
H4 H 0.25001 0.45138 0.91870 1.00000
H5 H 0.08130 0.75001 0.04862 1.00000
H6 H 0.58130 0.74999 0.95138 1.00000
H7 H 0.41870 0.24999 0.54862 1.00000
H8 H 0.91870 0.25001 0.45138 1.00000
H9 H 0.04862 0.08130 0.75001 1.00000
H10 H 0.95138 0.58130 0.74999 1.00000
H11 H 0.54862 0.41870 0.24999 1.00000
H12 H 0.45138 0.91870 0.25001 1.00000
H13 H 0.29862 0.50001 0.66870 1.00000
H14 H 0.20138 0.49999 0.16870 1.00000
H15 H 0.79862 0.99999 0.33130 1.00000
H16 H 0.70138 0.00001 0.83130 1.00000
H17 H 0.00001 0.83130 0.70138 1.00000
H18 H 0.99999 0.33130 0.79862 1.00000
H19 H 0.49999 0.16870 0.20138 1.00000
H20 H 0.50001 0.66870 0.29862 1.00000
H21 H 0.33130 0.79862 0.99999 1.00000
H22 H 0.83130 0.70138 0.00001 1.00000
H23 H 0.66870 0.29862 0.50001 1.00000
H24 H 0.16870 0.20138 0.49999 1.00000
