AsP(O2F)2
Alexandria ALEXAlex-ID: agm004852296 · Space group: Pmn2_1 (#31)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_717_spg31
AsPO5 AsF5 POF3
2022-07-18 18:24:34.844396
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004852296).
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 agm004852296
data_agm004852296
_cell_length_a 6.70358
_cell_length_b 6.89394
_cell_length_c 5.07705
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 234.63130
_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
As1 As 0.78114 0.22786 0.50000 1.00000
As2 As 0.28114 0.77214 0.00000 1.00000
P1 P 0.47274 0.91221 0.50000 1.00000
P2 P 0.97274 0.08779 0.00000 1.00000
O1 O 0.20102 0.01437 0.00000 1.00000
O2 O 0.70102 0.98563 0.50000 1.00000
O3 O 0.32244 0.06555 0.50000 1.00000
O4 O 0.82244 0.93445 0.00000 1.00000
O5 O 0.47814 0.77316 0.75370 1.00000
O6 O 0.97814 0.22684 0.25370 1.00000
O7 O 0.97814 0.22684 0.74630 1.00000
O8 O 0.47814 0.77316 0.24630 1.00000
F1 F 0.63316 0.34635 0.26689 1.00000
F2 F 0.63316 0.34635 0.73311 1.00000
F3 F 0.13316 0.65365 0.76689 1.00000
F4 F 0.13316 0.65365 0.23311 1.00000
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