ZrIn4F12
Alexandria ALEXAlex-ID: agm099400549 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_1097_spg6
ZrIn2F6 InF3
2025-04-22 04:11:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099400549).
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 agm099400549
data_agm099400549
_cell_length_a 4.24467
_cell_length_b 8.20211
_cell_length_c 10.02637
_cell_angle_alpha 94.15225
_cell_angle_beta 89.82962
_cell_angle_gamma 89.88328
_cell_volume 348.15169
_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 0.76411 0.28164 0.22064 1.00000
In1 In 0.76539 0.97542 0.87390 1.00000
In2 In 0.76464 0.48402 0.84527 1.00000
In3 In 0.26355 0.92078 0.46125 1.00000
In4 In 0.76508 0.60327 0.59042 1.00000
F1 F 0.76385 0.43147 0.06765 1.00000
F2 F 0.76418 0.73947 0.94058 1.00000
F3 F 0.76427 0.09482 0.33353 1.00000
F4 F 0.26550 0.62587 0.54468 1.00000
F5 F 0.76523 0.09236 0.07326 1.00000
F6 F 0.76320 0.42568 0.38951 1.00000
F7 F 0.26523 0.98189 0.88419 1.00000
F8 F 0.26448 0.46618 0.88772 1.00000
F9 F 0.26413 0.28835 0.21895 1.00000
F10 F 0.76628 0.75245 0.42612 1.00000
F11 F 0.76544 0.21533 0.81373 1.00000
F12 F 0.76547 0.87101 0.67859 1.00000
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