ZrScF7
Alexandria ALEXAlex-ID: agm024150465 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC7_8_spg4
ScF3 ZrF4
2024-10-15 21:06:01.249908
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024150465).
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 agm024150465
data_agm024150465
_cell_length_a 5.59826
_cell_length_b 5.81605
_cell_length_c 7.95917
_cell_angle_alpha 78.22330
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 253.69342
_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
Zr1 Zr 0.70058 0.33961 0.19163 1.00000
Zr2 Zr 0.20058 0.66039 0.80837 1.00000
Sc1 Sc 0.70638 0.18867 0.72703 1.00000
Sc2 Sc 0.20638 0.81133 0.27297 1.00000
F1 F 0.88951 0.54098 0.98427 1.00000
F2 F 0.38951 0.45902 0.01573 1.00000
F3 F 0.43887 0.08478 0.26369 1.00000
F4 F 0.93887 0.91522 0.73631 1.00000
F5 F 0.95702 0.07426 0.25417 1.00000
F6 F 0.45702 0.92574 0.74583 1.00000
F7 F 0.97788 0.53822 0.28855 1.00000
F8 F 0.47788 0.46178 0.71145 1.00000
F9 F 0.69879 0.24245 0.47006 1.00000
F10 F 0.19879 0.75755 0.52994 1.00000
F11 F 0.69994 0.14293 0.98660 1.00000
F12 F 0.19994 0.85707 0.01340 1.00000
F13 F 0.50740 0.60785 0.27466 1.00000
F14 F 0.00740 0.39215 0.72534 1.00000
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