MgWO2
Alexandria ALEXAlex-ID: agm005233756 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7404_spg2
Mg3WO6 W
2023-05-07 09:18:44.222207
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233756).
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 agm005233756
data_agm005233756
_cell_length_a 2.87394
_cell_length_b 8.53013
_cell_length_c 8.59802
_cell_angle_alpha 96.15909
_cell_angle_beta 99.50305
_cell_angle_gamma 89.96253
_cell_volume 206.65683
_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
Mg1 Mg 0.14716 0.09436 0.28837 1.00000
Mg2 Mg 0.85284 0.90564 0.71163 1.00000
Mg3 Mg 0.69038 0.74844 0.38301 1.00000
Mg4 Mg 0.30962 0.25156 0.61699 1.00000
W1 W 0.97771 0.17053 0.95955 1.00000
W2 W 0.67849 0.42252 0.35560 1.00000
W3 W 0.32151 0.57748 0.64440 1.00000
W4 W 0.02229 0.82947 0.04045 1.00000
O1 O 0.42931 0.75896 0.85263 1.00000
O2 O 0.86488 0.41426 0.73105 1.00000
O3 O 0.13512 0.58574 0.26895 1.00000
O4 O 0.57069 0.24104 0.14737 1.00000
O5 O 0.38276 0.09051 0.76782 1.00000
O6 O 0.72654 0.19175 0.44902 1.00000
O7 O 0.61724 0.90949 0.23218 1.00000
O8 O 0.27346 0.80825 0.55098 1.00000
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