MoO3
Alexandria ALEXAlex-ID: agm003218924 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_108_spg62
MoO3
2021-12-15 14:53:01.459330
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003218924).
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 agm003218924
data_agm003218924
_cell_length_a 3.75227
_cell_length_b 3.91394
_cell_length_c 16.00610
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 235.06762
_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 0.25000 0.93791 0.59381 1.00000
Mo2 Mo 0.75000 0.43791 0.90619 1.00000
Mo3 Mo 0.25000 0.56209 0.09381 1.00000
Mo4 Mo 0.75000 0.06209 0.40619 1.00000
O1 O 0.75000 0.98287 0.92068 1.00000
O2 O 0.25000 0.48287 0.57932 1.00000
O3 O 0.25000 0.01713 0.07932 1.00000
O4 O 0.75000 0.51713 0.42068 1.00000
O5 O 0.75000 0.47066 0.80035 1.00000
O6 O 0.25000 0.97066 0.69965 1.00000
O7 O 0.75000 0.02934 0.30035 1.00000
O8 O 0.25000 0.52934 0.19965 1.00000
O9 O 0.25000 0.49996 0.94010 1.00000
O10 O 0.25000 0.00004 0.44010 1.00000
O11 O 0.75000 0.50004 0.05990 1.00000
O12 O 0.75000 0.99996 0.55990 1.00000
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