BaW2F11
Alexandria ALEXAlex-ID: agm018897795 · Space group: Ibam (#72)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C11_86_spg72
WF4 BaWF6 WF6
2025-01-06 19:24:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018897795).
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 agm018897795
data_agm018897795
_cell_length_a 8.89591
_cell_length_b 8.89591
_cell_length_c 8.89591
_cell_angle_alpha 127.79488
_cell_angle_beta 109.45890
_cell_angle_gamma 93.09737
_cell_volume 492.02952
_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 0.75000 0.75000 0.00000 1.00000
Ba2 Ba 0.25000 0.25000 0.00000 1.00000
W1 W 0.67715 0.13420 0.81135 1.00000
W2 W 0.32285 0.86580 0.18865 1.00000
W3 W 0.17715 0.36580 0.54295 1.00000
W4 W 0.82285 0.63420 0.45705 1.00000
F1 F 0.68271 0.36498 0.82453 1.00000
F2 F 0.31729 0.63502 0.17547 1.00000
F3 F 0.54044 0.85817 0.17547 1.00000
F4 F 0.95956 0.13502 0.31773 1.00000
F5 F 0.45956 0.14183 0.82453 1.00000
F6 F 0.04044 0.86498 0.68227 1.00000
F7 F 0.81729 0.64183 0.68227 1.00000
F8 F 0.18271 0.35817 0.31773 1.00000
F9 F 0.50000 0.00000 0.50000 1.00000
F10 F 0.00000 0.50000 0.50000 1.00000
F11 F 0.78432 0.35978 0.14411 1.00000
F12 F 0.21568 0.64022 0.85589 1.00000
F13 F 0.28432 0.14022 0.42454 1.00000
F14 F 0.71568 0.85978 0.57546 1.00000
F15 F 0.92036 0.21344 0.88497 1.00000
F16 F 0.07964 0.78656 0.11503 1.00000
F17 F 0.32847 0.03539 0.11503 1.00000
F18 F 0.17153 0.28656 0.70692 1.00000
F19 F 0.67153 0.96461 0.88497 1.00000
F20 F 0.82847 0.71344 0.29308 1.00000
F21 F 0.57964 0.46461 0.29308 1.00000
F22 F 0.42036 0.53539 0.70692 1.00000
