ZrInFe6
Alexandria ALEXAlex-ID: agm006217153 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_18_spg65
ZrInFe4 Fe
2024-01-30 00:31:05
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006217153).
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 agm006217153
data_agm006217153
_cell_length_a 6.67962
_cell_length_b 6.67962
_cell_length_c 11.61808
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.63195
_cell_volume 446.03323
_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
Fe1 Fe 0.24609 0.75390 0.49555 1.00000
Fe2 Fe 0.87809 0.62472 0.62549 1.00000
Fe3 Fe 0.12191 0.37527 0.62549 1.00000
Fe4 Fe 0.75390 0.24609 0.49555 1.00000
Fe5 Fe 0.37527 0.12191 0.62549 1.00000
Fe6 Fe 0.62472 0.87809 0.62549 1.00000
Fe7 Fe 0.49999 0.49999 0.25000 1.00000
Fe8 Fe 0.13501 0.38127 0.37351 1.00000
Fe9 Fe 0.38127 0.13501 0.37351 1.00000
Fe10 Fe 0.24609 0.75390 0.00445 1.00000
Fe11 Fe 0.86499 0.61872 0.12649 1.00000
Fe12 Fe 0.13501 0.38127 0.12649 1.00000
Fe13 Fe 0.75390 0.24609 0.00445 1.00000
Fe14 Fe 0.38127 0.13501 0.12649 1.00000
Fe15 Fe 0.61872 0.86499 0.12649 1.00000
Fe16 Fe 0.49999 0.49999 0.75000 1.00000
Fe17 Fe 0.12191 0.37527 0.87451 1.00000
Fe18 Fe 0.37527 0.12191 0.87451 1.00000
Fe19 Fe 1.00000 1.00000 0.25000 1.00000
Fe20 Fe 0.61872 0.86499 0.37351 1.00000
Fe21 Fe 0.86499 0.61872 0.37351 1.00000
Fe22 Fe 1.00000 1.00000 0.75000 1.00000
Fe23 Fe 0.62472 0.87809 0.87451 1.00000
Fe24 Fe 0.87809 0.62472 0.87451 1.00000
Zr1 Zr 0.24984 0.75015 0.75000 1.00000
Zr2 Zr 0.75015 0.24984 0.75000 1.00000
Zr3 Zr 0.49999 0.49999 0.50561 1.00000
Zr4 Zr 0.49999 0.49999 0.99439 1.00000
In1 In 0.24504 0.75495 0.25000 1.00000
In2 In 0.75495 0.24504 0.25000 1.00000
In3 In 0.00000 0.00000 0.49885 1.00000
In4 In 0.00000 0.00000 0.00115 1.00000
