Nb16Bi47
Alexandria ALEXAlex-ID: agm005283425 · Space group: I-4m2 (#119)
Basic Information
Formula
Nb16Bi47
Alex-ID
agm005283425
Elements
2
Sites
63
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
1,932.56
ų
Cell a
11.0800
Å
Cell b
11.0800
Å
Cell c
17.5837
Å
α angle
108.36
°
β angle
108.36
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nb16Bi47
Nb
16.00 · 25.4%
Bi
47.00 · 74.6%
Energy & Stability
Energy above hull
0.2359
eV/atom
Formation energy
0.2269
eV/atom
Corrected total energy
-329.2285
eV
Raw total energy
-329.2285
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
45.5211
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A16B47_0_spg119
Decomposition
NbBi Bi
Computed at
2024-10-06 07:46:39
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005283425).
Reference
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
BibTeX
@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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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005283425
data_agm005283425
_cell_length_a 11.08000
_cell_length_b 11.08000
_cell_length_c 17.58370
_cell_angle_alpha 108.36470
_cell_angle_beta 108.36470
_cell_angle_gamma 90.00000
_cell_volume 1932.55921
_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 0.17579 0.85788 0.71575 1.00000
Nb2 Nb 0.53996 0.85788 0.71575 1.00000
Nb3 Nb 0.14212 0.82421 0.28425 1.00000
Nb4 Nb 0.14212 0.46004 0.28425 1.00000
Nb5 Nb 0.39076 0.03477 0.78152 1.00000
Nb6 Nb 0.39076 0.74675 0.78152 1.00000
Nb7 Nb 0.25325 0.60924 0.21848 1.00000
Nb8 Nb 0.96523 0.60924 0.21848 1.00000
Nb9 Nb 0.85079 0.85079 0.70157 1.00000
Nb10 Nb 0.14921 0.14921 0.29843 1.00000
Nb11 Nb 0.60743 0.26530 0.53059 1.00000
Nb12 Nb 0.92317 0.26530 0.53059 1.00000
Nb13 Nb 0.73470 0.39257 0.46941 1.00000
Nb14 Nb 0.73470 0.07683 0.46941 1.00000
Nb15 Nb 0.39237 0.39237 0.78474 1.00000
Nb16 Nb 0.60763 0.60763 0.21526 1.00000
Bi1 Bi 0.94300 0.92923 0.57234 1.00000
Bi2 Bi 0.62934 0.64311 0.57234 1.00000
Bi3 Bi 0.62934 0.92923 0.57234 1.00000
Bi4 Bi 0.94300 0.64311 0.57234 1.00000
Bi5 Bi 0.35689 0.05700 0.42766 1.00000
Bi6 Bi 0.07077 0.37066 0.42766 1.00000
Bi7 Bi 0.35689 0.37066 0.42766 1.00000
Bi8 Bi 0.07077 0.05700 0.42766 1.00000
Bi9 Bi 0.06539 0.70330 0.40661 1.00000
Bi10 Bi 0.34122 0.70330 0.40661 1.00000
Bi11 Bi 0.29670 0.93461 0.59339 1.00000
Bi12 Bi 0.29670 0.65878 0.59339 1.00000
Bi13 Bi 0.35084 0.53916 0.07832 1.00000
Bi14 Bi 0.72748 0.53916 0.07832 1.00000
Bi15 Bi 0.46084 0.64916 0.92168 1.00000
Bi16 Bi 0.46084 0.27252 0.92168 1.00000
Bi17 Bi 0.53016 0.16859 0.33718 1.00000
Bi18 Bi 0.80702 0.16859 0.33718 1.00000
Bi19 Bi 0.83141 0.46984 0.66282 1.00000
Bi20 Bi 0.83141 0.19298 0.66282 1.00000
Bi21 Bi 0.67426 0.43856 0.87712 1.00000
Bi22 Bi 0.20286 0.43856 0.87712 1.00000
Bi23 Bi 0.56144 0.32574 0.12288 1.00000
Bi24 Bi 0.56144 0.79714 0.12288 1.00000
Bi25 Bi 0.70509 0.70509 0.41019 1.00000
Bi26 Bi 0.29491 0.29491 0.58981 1.00000
Bi27 Bi 0.60169 0.95783 0.91566 1.00000
Bi28 Bi 0.31397 0.95783 0.91566 1.00000
Bi29 Bi 0.04217 0.39831 0.08434 1.00000
Bi30 Bi 0.04217 0.68603 0.08434 1.00000
Bi31 Bi 0.00000 0.00000 0.00000 1.00000
Bi32 Bi 0.76946 0.07125 0.82980 1.00000
Bi33 Bi 0.06034 0.75856 0.82980 1.00000
Bi34 Bi 0.06034 0.07125 0.82980 1.00000
Bi35 Bi 0.76946 0.75856 0.82980 1.00000
Bi36 Bi 0.24144 0.23054 0.17020 1.00000
Bi37 Bi 0.92875 0.93966 0.17020 1.00000
Bi38 Bi 0.24144 0.93966 0.17020 1.00000
Bi39 Bi 0.92875 0.23054 0.17020 1.00000
Bi40 Bi 0.47139 0.83005 0.29172 1.00000
Bi41 Bi 0.82033 0.46167 0.29172 1.00000
Bi42 Bi 0.82033 0.83005 0.29172 1.00000
Bi43 Bi 0.47139 0.46167 0.29172 1.00000
Bi44 Bi 0.53833 0.52861 0.70828 1.00000
Bi45 Bi 0.16995 0.17967 0.70828 1.00000
Bi46 Bi 0.53833 0.17967 0.70828 1.00000
Bi47 Bi 0.16995 0.52861 0.70828 1.00000
