V4Hg3(PO4)6
Alexandria ALEXAlex-ID: agm017018886 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C6D24_1_spg2
VHg4P2O9 VPO4 V4O9 VP2O7
2024-12-11 12:58:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017018886).
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 agm017018886
data_agm017018886
_cell_length_a 6.59993
_cell_length_b 8.97663
_cell_length_c 9.07356
_cell_angle_alpha 89.53380
_cell_angle_beta 107.59851
_cell_angle_gamma 108.60033
_cell_volume 483.31572
_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 0.85814 0.42428 0.11341 1.00000
V2 V 0.63323 0.88403 0.56704 1.00000
V3 V 0.14186 0.57572 0.88659 1.00000
V4 V 0.36677 0.11597 0.43296 1.00000
Hg1 Hg 0.74706 0.74585 0.25440 1.00000
Hg2 Hg 0.25294 0.25415 0.74560 1.00000
Hg3 Hg 0.00000 0.00000 0.00000 1.00000
P1 P 0.75054 0.22874 0.77513 1.00000
P2 P 0.24946 0.77126 0.22487 1.00000
P3 P 0.64886 0.64794 0.85760 1.00000
P4 P 0.85983 0.13612 0.35059 1.00000
P5 P 0.35114 0.35206 0.14240 1.00000
P6 P 0.14017 0.86388 0.64941 1.00000
O1 O 0.72112 0.24853 0.93484 1.00000
O2 O 0.77345 0.06433 0.74921 1.00000
O3 O 0.27888 0.75147 0.06516 1.00000
O4 O 0.22655 0.93567 0.25079 1.00000
O5 O 0.03018 0.64078 0.23524 1.00000
O6 O 0.45641 0.75530 0.35754 1.00000
O7 O 0.96982 0.35922 0.76476 1.00000
O8 O 0.54359 0.24470 0.64246 1.00000
O9 O 0.85140 0.29317 0.28423 1.00000
O10 O 0.64813 0.71334 0.70126 1.00000
O11 O 0.14860 0.70683 0.71577 1.00000
O12 O 0.35187 0.28666 0.29874 1.00000
O13 O 0.58553 0.46958 0.15110 1.00000
O14 O 0.90629 0.84158 0.52605 1.00000
O15 O 0.41447 0.53042 0.84890 1.00000
O16 O 0.09371 0.15842 0.47395 1.00000
O17 O 0.71281 0.78697 0.98264 1.00000
O18 O 0.80984 0.01136 0.21887 1.00000
O19 O 0.28719 0.21303 0.01736 1.00000
O20 O 0.19016 0.98864 0.78113 1.00000
O21 O 0.82544 0.55926 0.91092 1.00000
O22 O 0.67725 0.08230 0.43928 1.00000
O23 O 0.17456 0.44074 0.08908 1.00000
O24 O 0.32275 0.91770 0.56072 1.00000
