YZrF7
Alexandria ALEXAlex-ID: agm024151484 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC7_7_spg14
YZrF7
2025-01-25 15:53:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024151484).
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 agm024151484
data_agm024151484
_cell_length_a 9.11766
_cell_length_b 5.76498
_cell_length_c 12.26037
_cell_angle_alpha 90.00000
_cell_angle_beta 117.63745
_cell_angle_gamma 90.00000
_cell_volume 570.91274
_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
Y1 Y 0.81504 0.25635 0.23337 1.00000
Y2 Y 0.18496 0.75635 0.26663 1.00000
Y3 Y 0.18496 0.74365 0.76663 1.00000
Y4 Y 0.81504 0.24365 0.73337 1.00000
Zr1 Zr 0.27391 0.25566 0.04530 1.00000
Zr2 Zr 0.72609 0.75566 0.45470 1.00000
Zr3 Zr 0.72609 0.74434 0.95470 1.00000
Zr4 Zr 0.27391 0.24434 0.54530 1.00000
F1 F 0.71066 0.53314 0.57780 1.00000
F2 F 0.28934 0.03314 0.92220 1.00000
F3 F 0.28934 0.46686 0.42220 1.00000
F4 F 0.71066 0.96686 0.07780 1.00000
F5 F 0.28000 0.54642 0.95068 1.00000
F6 F 0.72000 0.04642 0.54932 1.00000
F7 F 0.72000 0.45358 0.04932 1.00000
F8 F 0.28000 0.95358 0.45068 1.00000
F9 F 0.52538 0.23157 0.64160 1.00000
F10 F 0.47462 0.73157 0.85840 1.00000
F11 F 0.47462 0.76843 0.35840 1.00000
F12 F 0.52538 0.26843 0.14160 1.00000
F13 F 0.02345 0.24077 0.44224 1.00000
F14 F 0.97655 0.74077 0.05776 1.00000
F15 F 0.97655 0.75923 0.55776 1.00000
F16 F 0.02345 0.25923 0.94224 1.00000
F17 F 0.73364 0.01358 0.84939 1.00000
F18 F 0.26636 0.51358 0.65061 1.00000
F19 F 0.26636 0.98642 0.15061 1.00000
F20 F 0.73364 0.48642 0.34939 1.00000
F21 F 0.74613 0.96671 0.32694 1.00000
F22 F 0.25387 0.46671 0.17306 1.00000
F23 F 0.25387 0.03329 0.67306 1.00000
F24 F 0.74613 0.53329 0.82694 1.00000
F25 F 0.97432 0.56883 0.26506 1.00000
F26 F 0.02568 0.06883 0.23494 1.00000
F27 F 0.02568 0.43117 0.73494 1.00000
F28 F 0.97432 0.93117 0.76506 1.00000
