Zr2Cr3
Alexandria ALEXAlex-ID: agm005505635 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_55_spg43
ZrCr2 Zr
2023-03-20 05:24:01.127738
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005505635).
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 agm005505635
data_agm005505635
_cell_length_a 7.99332
_cell_length_b 7.01020
_cell_length_c 5.43801
_cell_angle_alpha 78.79027
_cell_angle_beta 59.34762
_cell_angle_gamma 41.86210
_cell_volume 165.57483
_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 0.82379 0.27966 0.51014 1.00000
Zr2 Zr 0.38641 0.51014 0.27966 1.00000
Zr3 Zr 0.97034 0.42621 0.86359 1.00000
Zr4 Zr 0.73986 0.86359 0.42621 1.00000
Cr1 Cr 0.39267 0.85286 0.44179 1.00000
Cr2 Cr 0.31268 0.44179 0.85286 1.00000
Cr3 Cr 0.39714 0.85733 0.93732 1.00000
Cr4 Cr 0.80821 0.93732 0.85733 1.00000
Cr5 Cr 0.08445 0.91555 0.91555 1.00000
Cr6 Cr 0.33445 0.16555 0.16555 1.00000
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