B4Mo6W
Alexandria ALEXAlex-ID: agm003661765 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6_23_spg121
MoW6 Mo4W BMo
2022-04-26 12:01:00.354333
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661765).
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 agm003661765
data_agm003661765
_cell_length_a 5.79630
_cell_length_b 5.79630
_cell_length_c 5.79630
_cell_angle_alpha 88.09152
_cell_angle_beta 121.10791
_cell_angle_gamma 121.10791
_cell_volume 135.31348
_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
B1 B 1.00000 0.30650 0.57672 1.00000
B2 B 0.72979 0.42328 0.42328 1.00000
B3 B 1.00000 0.57672 0.30650 1.00000
B4 B 0.27021 0.69350 0.69350 1.00000
Mo1 Mo 1.00000 0.91574 0.53317 1.00000
Mo2 Mo 1.00000 0.53317 0.91574 1.00000
Mo3 Mo 0.61743 0.08426 0.08426 1.00000
Mo4 Mo 0.50000 0.00000 0.50000 1.00000
Mo5 Mo 0.38257 0.46683 0.46683 1.00000
Mo6 Mo 0.50000 0.50000 0.00000 1.00000
W1 W 0.00000 0.00000 0.00000 1.00000
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