CrNi2H21(O5F4)2
Alexandria ALEXAlex-ID: agm006306804 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8D10E21_0_spg1
CrH6(OF)3 H3OF NiF2 H2O
2025-01-18 06:19:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006306804).
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 agm006306804
data_agm006306804
_cell_length_a 6.68907
_cell_length_b 7.44870
_cell_length_c 8.29484
_cell_angle_alpha 107.53925
_cell_angle_beta 108.91190
_cell_angle_gamma 94.45025
_cell_volume 365.69758
_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
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.40831 0.43485 0.77696 1.00000
Ni2 Ni 0.59169 0.56515 0.22304 1.00000
H1 H 0.17253 0.38717 0.98320 1.00000
H2 H 0.21141 0.60650 0.00462 1.00000
H3 H 0.99561 0.74829 0.44183 1.00000
H4 H 0.14499 0.27282 0.44038 1.00000
H5 H 0.21649 0.93484 0.34852 1.00000
H6 H 0.35074 0.80657 0.83778 1.00000
H7 H 0.36301 0.11323 0.84003 1.00000
H8 H 0.30962 0.77728 0.43019 1.00000
H9 H 0.35681 0.06253 0.64115 1.00000
H10 H 0.55901 0.77959 0.78166 1.00000
H11 H 0.44099 0.22041 0.21834 1.00000
H12 H 0.50000 0.50000 0.50000 1.00000
H13 H 0.64319 0.93747 0.35885 1.00000
H14 H 0.69038 0.22272 0.56981 1.00000
H15 H 0.63699 0.88677 0.15997 1.00000
H16 H 0.64926 0.19343 0.16222 1.00000
H17 H 0.78351 0.06516 0.65148 1.00000
H18 H 0.85501 0.72718 0.55962 1.00000
H19 H 0.00439 0.25171 0.55817 1.00000
H20 H 0.78859 0.39350 0.99538 1.00000
H21 H 0.82747 0.61283 0.01680 1.00000
O1 O 0.12488 0.33657 0.55529 1.00000
O2 O 0.28354 0.49326 0.99037 1.00000
O3 O 0.22563 0.88065 0.44526 1.00000
O4 O 0.43243 0.71137 0.79063 1.00000
O5 O 0.42886 0.16195 0.76581 1.00000
O6 O 0.57114 0.83805 0.23419 1.00000
O7 O 0.56757 0.28863 0.20937 1.00000
O8 O 0.77437 0.11935 0.55474 1.00000
O9 O 0.71646 0.50674 0.00963 1.00000
O10 O 0.87512 0.66343 0.44471 1.00000
F1 F 0.22971 0.97760 0.90573 1.00000
F2 F 0.02014 0.74737 0.02459 1.00000
F3 F 0.21109 0.12105 0.24665 1.00000
F4 F 0.43650 0.58512 0.40465 1.00000
F5 F 0.56350 0.41488 0.59535 1.00000
F6 F 0.78891 0.87895 0.75335 1.00000
F7 F 0.97986 0.25263 0.97541 1.00000
F8 F 0.77029 0.02240 0.09427 1.00000
