CrMo3
Alexandria ALEXAlex-ID: agm005494531 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_6_spg139
Mo Cr
2023-03-18 19:34:07.959673
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005494531).
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 agm005494531
data_agm005494531
_cell_length_a 9.41623
_cell_length_b 9.41623
_cell_length_c 9.41623
_cell_angle_alpha 157.47656
_cell_angle_beta 157.47656
_cell_angle_gamma 32.06507
_cell_volume 122.41265
_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 0.37429 0.37429 0.00000 1.00000
Cr2 Cr 0.62571 0.62571 0.00000 1.00000
Mo1 Mo 0.50000 0.00000 0.50000 1.00000
Mo2 Mo 0.12449 0.12449 0.00000 1.00000
Mo3 Mo 0.87551 0.87551 0.00000 1.00000
Mo4 Mo 0.75000 0.25000 0.50000 1.00000
Mo5 Mo 0.25000 0.75000 0.50000 1.00000
Mo6 Mo 0.00000 0.50000 0.50000 1.00000
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