Zr2GaFe5B2
Alexandria ALEXAlex-ID: agm005137909 · Space group: P4/mbm (#127)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D5_48_spg127
ZrGaFe4 Fe ZrB2
2022-07-14 13:16:01.091538
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005137909).
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 agm005137909
data_agm005137909
_cell_length_a 3.08706
_cell_length_b 8.76306
_cell_length_c 8.76306
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 237.05923
_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 0.00000 0.67637 0.17637 1.00000
Zr2 Zr 0.00000 0.32363 0.82363 1.00000
Zr3 Zr 0.00000 0.17637 0.32363 1.00000
Zr4 Zr 0.00000 0.82363 0.67637 1.00000
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Ga2 Ga 0.00000 0.50000 0.50000 1.00000
Fe1 Fe 0.50000 0.22191 0.06782 1.00000
Fe2 Fe 0.50000 0.77809 0.93218 1.00000
Fe3 Fe 0.50000 0.06782 0.77809 1.00000
Fe4 Fe 0.50000 0.72191 0.43218 1.00000
Fe5 Fe 0.50000 0.93218 0.22191 1.00000
Fe6 Fe 0.50000 0.27809 0.56782 1.00000
Fe7 Fe 0.50000 0.56782 0.72191 1.00000
Fe8 Fe 0.50000 0.43218 0.27809 1.00000
Fe9 Fe 0.50000 0.50000 0.00000 1.00000
Fe10 Fe 0.50000 0.00000 0.50000 1.00000
B1 B 0.00000 0.11963 0.61963 1.00000
B2 B 0.00000 0.88037 0.38037 1.00000
B3 B 0.00000 0.61963 0.88037 1.00000
B4 B 0.00000 0.38037 0.11963 1.00000
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