Mo2As3
Alexandria ALEXAlex-ID: agm005506839 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_502_spg43
Mo2As3
2023-03-19 16:40:07.830786
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005506839).
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 agm005506839
data_agm005506839
_cell_length_a 8.67601
_cell_length_b 7.19114
_cell_length_c 5.93259
_cell_angle_alpha 82.16262
_cell_angle_beta 55.19620
_cell_angle_gamma 42.64119
_cell_volume 177.13032
_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
Mo1 Mo 0.51500 0.64391 0.03002 1.00000
Mo2 Mo 0.81107 0.03002 0.64391 1.00000
Mo3 Mo 0.21998 0.43893 0.73500 1.00000
Mo4 Mo 0.60609 0.73500 0.43893 1.00000
As1 As 0.60982 0.02997 0.16552 1.00000
As2 As 0.19469 0.16552 0.02997 1.00000
As3 As 0.08448 0.05531 0.64018 1.00000
As4 As 0.22003 0.64018 0.05531 1.00000
As5 As 0.86942 0.63058 0.63058 1.00000
As6 As 0.61942 0.38058 0.38058 1.00000
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