CrMo3
Alexandria ALEXAlex-ID: agm003218232 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_204_spg8
Mo Cr
2021-12-06 05:54:24.356698
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003218232).
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 agm003218232
data_agm003218232
_cell_length_a 6.20987
_cell_length_b 6.20131
_cell_length_c 6.20131
_cell_angle_alpha 89.67258
_cell_angle_beta 89.89591
_cell_angle_gamma 89.89591
_cell_volume 238.80367
_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 0.00251 0.00124 0.00124 1.00000
Cr2 Cr 0.49798 0.00130 0.00130 1.00000
Cr3 Cr 0.25130 0.24905 0.24905 1.00000
Cr4 Cr 0.49888 0.49865 0.49865 1.00000
Mo1 Mo 0.00221 0.49673 0.00233 1.00000
Mo2 Mo 0.49754 0.49674 0.00325 1.00000
Mo3 Mo 0.74771 0.75225 0.24759 1.00000
Mo4 Mo 0.25199 0.75391 0.24718 1.00000
Mo5 Mo 0.74700 0.24771 0.24771 1.00000
Mo6 Mo 0.00221 0.00233 0.49673 1.00000
Mo7 Mo 0.49754 0.00325 0.49674 1.00000
Mo8 Mo 0.00349 0.49775 0.49775 1.00000
Mo9 Mo 0.74778 0.75219 0.75219 1.00000
Mo10 Mo 0.25217 0.75214 0.75214 1.00000
Mo11 Mo 0.74771 0.24759 0.75225 1.00000
Mo12 Mo 0.25199 0.24718 0.75391 1.00000
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