NaCrF4
Alexandria ALEXAlex-ID: agm002270592 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_57_spg2
NaCrF4
2018-11-03 09:13:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002270592).
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
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# CIF generated by HEAS from Alexandria entry agm002270592
data_agm002270592
_cell_length_a 5.44060
_cell_length_b 7.90927
_cell_length_c 7.37971
_cell_angle_alpha 38.07380
_cell_angle_beta 57.37010
_cell_angle_gamma 59.45050
_cell_volume 162.76108
_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 0.00001 0.49999 0.49999 1.00000
Cr2 Cr 0.50002 0.99999 0.99998 1.00000
F1 F 0.78521 0.66251 0.23235 1.00000
F2 F 0.26354 0.78170 0.12589 1.00000
F3 F 0.75272 0.03509 0.67269 1.00000
F4 F 0.26774 0.27807 0.41873 1.00000
F5 F 0.24728 0.96490 0.32731 1.00000
F6 F 0.73226 0.72193 0.58127 1.00000
F7 F 0.21479 0.33749 0.76764 1.00000
F8 F 0.73646 0.21830 0.87411 1.00000
Na1 Na 0.77446 0.17469 0.25806 1.00000
Na2 Na 0.22554 0.82530 0.74193 1.00000
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