ZrCr2Mo
Alexandria ALEXAlex-ID: agm002820177 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_185_spg122
ZrCr2 Cr ZrMo2
2017-01-17 18:30:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002820177).
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 agm002820177
data_agm002820177
_cell_length_a 6.92835
_cell_length_b 6.92835
_cell_length_c 5.61231
_cell_angle_alpha 51.88474
_cell_angle_beta 51.88474
_cell_angle_gamma 90.00000
_cell_volume 131.43304
_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
Cr1 Cr 0.65357 0.12500 0.25000 1.00000
Cr2 Cr 0.09643 0.62500 0.25000 1.00000
Cr3 Cr 0.37500 0.34643 0.75000 1.00000
Cr4 Cr 0.87500 0.90357 0.75000 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
Mo2 Mo 0.75000 0.25000 0.50000 1.00000
Zr1 Zr 0.50000 0.50000 0.00000 1.00000
Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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