ZrInF7
Alexandria ALEXAlex-ID: agm024151779 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC7_8_spg4
Zr3InF15 InF3
2025-03-04 14:13:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024151779).
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 agm024151779
data_agm024151779
_cell_length_a 5.86843
_cell_length_b 5.61412
_cell_length_c 8.04616
_cell_angle_alpha 90.00000
_cell_angle_beta 101.84534
_cell_angle_gamma 90.00000
_cell_volume 259.44441
_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 0.33682 0.24357 0.80737 1.00000
Zr2 Zr 0.66318 0.74357 0.19263 1.00000
In1 In 0.19366 0.23670 0.27013 1.00000
In2 In 0.80634 0.73670 0.72987 1.00000
F1 F 0.47290 0.54996 0.98650 1.00000
F2 F 0.52710 0.04996 0.01350 1.00000
F3 F 0.10499 0.52445 0.73638 1.00000
F4 F 0.89501 0.02445 0.26362 1.00000
F5 F 0.24883 0.25520 0.53236 1.00000
F6 F 0.75117 0.75520 0.46764 1.00000
F7 F 0.05761 0.01069 0.73930 1.00000
F8 F 0.94239 0.51069 0.26070 1.00000
F9 F 0.62356 0.41032 0.73334 1.00000
F10 F 0.37644 0.91032 0.26666 1.00000
F11 F 0.49229 0.44891 0.29009 1.00000
F12 F 0.50771 0.94891 0.70991 1.00000
F13 F 0.13460 0.25829 0.00562 1.00000
F14 F 0.86540 0.75829 0.99438 1.00000
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