Ba2W3
Alexandria ALEXAlex-ID: agm005507797 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_543_spg43
W Ba
2023-03-19 16:45:55.310435
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507797).
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 agm005507797
data_agm005507797
_cell_length_a 9.57220
_cell_length_b 8.90208
_cell_length_c 6.00141
_cell_angle_alpha 77.21955
_cell_angle_beta 65.08752
_cell_angle_gamma 37.69293
_cell_volume 277.73210
_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
Ba1 Ba 0.81205 0.29094 0.50279 1.00000
Ba2 Ba 0.39422 0.50279 0.29094 1.00000
Ba3 Ba 0.95906 0.43795 0.85578 1.00000
Ba4 Ba 0.74721 0.85578 0.43795 1.00000
W1 W 0.37406 0.88207 0.46262 1.00000
W2 W 0.28125 0.46262 0.88207 1.00000
W3 W 0.36793 0.87594 0.96875 1.00000
W4 W 0.78738 0.96875 0.87594 1.00000
W5 W 0.13842 0.86158 0.86158 1.00000
W6 W 0.38842 0.11158 0.11158 1.00000
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