MgP2F12
Alexandria ALEXAlex-ID: agm019257934 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C12_1_spg122
PF5 MgF2
2024-12-17 17:56:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019257934).
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 agm019257934
data_agm019257934
_cell_length_a 9.06675
_cell_length_b 9.06675
_cell_length_c 9.06675
_cell_angle_alpha 133.26741
_cell_angle_beta 133.26741
_cell_angle_gamma 68.23450
_cell_volume 388.25004
_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
Mg1 Mg 0.25000 0.75000 0.50000 1.00000
Mg2 Mg 0.50000 0.50000 0.00000 1.00000
P1 P 0.72115 0.72115 0.00000 1.00000
P2 P 0.27885 0.27885 0.00000 1.00000
P3 P 0.02885 0.52885 0.50000 1.00000
P4 P 0.47115 0.97115 0.50000 1.00000
F1 F 0.82484 0.95087 0.18992 1.00000
F2 F 0.76095 0.63492 0.81008 1.00000
F3 F 0.38492 0.01095 0.31008 1.00000
F4 F 0.04913 0.23905 0.87398 1.00000
F5 F 0.36508 0.17516 0.12602 1.00000
F6 F 0.92516 0.61508 0.62602 1.00000
F7 F 0.54239 0.92049 0.68262 1.00000
F8 F 0.14023 0.45761 0.37810 1.00000
F9 F 0.07951 0.76213 0.62190 1.00000
F10 F 0.51213 0.32951 0.12190 1.00000
F11 F 0.20761 0.39023 0.87810 1.00000
F12 F 0.23787 0.85977 0.31738 1.00000
F13 F 0.60977 0.48787 0.81738 1.00000
F14 F 0.67049 0.79239 0.18262 1.00000
F15 F 0.51667 0.73861 0.31752 1.00000
F16 F 0.80085 0.48333 0.22194 1.00000
F17 F 0.26139 0.57891 0.77806 1.00000
F18 F 0.32891 0.51139 0.27806 1.00000
F19 F 0.23333 0.05085 0.72194 1.00000
F20 F 0.42109 0.19915 0.68248 1.00000
F21 F 0.94915 0.67109 0.18248 1.00000
F22 F 0.48861 0.76667 0.81752 1.00000
F23 F 0.70087 0.07484 0.68992 1.00000
F24 F 0.98905 0.29913 0.37398 1.00000
