Hf2Zr7
Alexandria ALEXAlex-ID: agm009924643 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B7_131_spg2
HfZr2 Zr
2024-04-06 15:19:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009924643).
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
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# CIF generated by HEAS from Alexandria entry agm009924643
data_agm009924643
_cell_length_a 8.53250
_cell_length_b 8.53250
_cell_length_c 8.61232
_cell_angle_alpha 64.70142
_cell_angle_beta 64.70142
_cell_angle_gamma 21.73542
_cell_volume 209.05879
_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
Hf1 Hf 0.15001 0.15001 0.33113 1.00000
Hf2 Hf 0.84999 0.84999 0.66887 1.00000
Zr1 Zr 0.33296 0.33296 0.99696 1.00000
Zr2 Zr 0.66704 0.66704 0.00304 1.00000
Zr3 Zr 0.18524 0.18524 0.66845 1.00000
Zr4 Zr 0.81476 0.81476 0.33155 1.00000
Zr5 Zr 0.00000 0.00000 0.00000 1.00000
Zr6 Zr 0.48215 0.48215 0.33430 1.00000
Zr7 Zr 0.51785 0.51785 0.66570 1.00000
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