CaWF5
Alexandria ALEXAlex-ID: agm005285038 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_898_spg14
CaWF6 W CaF2
2023-05-11 06:16:53.223050
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285038).
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 agm005285038
data_agm005285038
_cell_length_a 10.83929
_cell_length_b 5.71469
_cell_length_c 7.94515
_cell_angle_alpha 70.32547
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 463.41665
_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
Ca1 Ca 0.98482 0.47264 0.25271 1.00000
Ca2 Ca 0.48482 0.52736 0.24729 1.00000
Ca3 Ca 0.01518 0.52736 0.74729 1.00000
Ca4 Ca 0.51518 0.47264 0.75271 1.00000
W1 W 0.24685 0.89460 0.39855 1.00000
W2 W 0.74685 0.10540 0.10145 1.00000
W3 W 0.75315 0.10540 0.60145 1.00000
W4 W 0.25315 0.89460 0.89855 1.00000
F1 F 0.11302 0.60520 0.44223 1.00000
F2 F 0.61302 0.39480 0.05777 1.00000
F3 F 0.88698 0.39480 0.55777 1.00000
F4 F 0.38698 0.60520 0.94223 1.00000
F5 F 0.39344 0.63824 0.49875 1.00000
F6 F 0.89344 0.36176 0.00125 1.00000
F7 F 0.60656 0.36176 0.50125 1.00000
F8 F 0.10656 0.63824 0.99875 1.00000
F9 F 0.60202 0.85923 0.19957 1.00000
F10 F 0.10202 0.14077 0.30043 1.00000
F11 F 0.39798 0.14077 0.80043 1.00000
F12 F 0.89798 0.85923 0.69957 1.00000
F13 F 0.86766 0.80694 0.14713 1.00000
F14 F 0.36766 0.19306 0.35287 1.00000
F15 F 0.13234 0.19306 0.85287 1.00000
F16 F 0.63234 0.80694 0.64713 1.00000
F17 F 0.31981 0.86224 0.15770 1.00000
F18 F 0.81981 0.13776 0.34230 1.00000
F19 F 0.68019 0.13776 0.84230 1.00000
F20 F 0.18019 0.86224 0.65770 1.00000
