NbB3W5
Alexandria ALEXAlex-ID: agm005969801 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_363_spg12
NbB2W BW2 W
2023-07-31 17:58:20.259010
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005969801).
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 agm005969801
data_agm005969801
_cell_length_a 5.87702
_cell_length_b 5.87709
_cell_length_c 8.45460
_cell_angle_alpha 103.07856
_cell_angle_beta 102.55867
_cell_angle_gamma 111.20408
_cell_volume 250.37231
_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
Nb1 Nb 0.94511 0.75719 0.70230 1.00000
Nb2 Nb 0.05489 0.24281 0.29770 1.00000
B1 B 0.32517 0.46517 0.79033 1.00000
B2 B 0.22594 0.97270 0.19865 1.00000
B3 B 0.00000 0.00000 0.00000 1.00000
B4 B 0.00000 0.50000 0.50000 1.00000
B5 B 0.67483 0.53483 0.20967 1.00000
B6 B 0.77406 0.02730 0.80135 1.00000
W1 W 0.57955 0.33318 0.39040 1.00000
W2 W 0.30184 0.30184 0.99999 1.00000
W3 W 0.23588 0.73563 0.97151 1.00000
W4 W 0.50773 0.79970 0.30743 1.00000
W5 W 0.49227 0.20030 0.69257 1.00000
W6 W 0.76412 0.26437 0.02849 1.00000
W7 W 0.05722 0.81085 0.39040 1.00000
W8 W 0.69816 0.69816 0.00001 1.00000
W9 W 0.42045 0.66682 0.60960 1.00000
W10 W 0.94278 0.18915 0.60960 1.00000
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