Nb6H
Alexandria ALEXAlex-ID: agm097920280 · Space group: P1 (#1)
Basic Information
Formula
Nb6H
Alex-ID
agm097920280
Elements
2
Sites
56
Space group
P1 (#1)
Crystal system
triclinic
Volume
900.43
ų
Cell a
8.6706
Å
Cell b
9.5013
Å
Cell c
10.9667
Å
α angle
90.02
°
β angle
94.69
°
γ angle
89.92
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nb6H
Nb
48.00 · 85.7%
H
8.00 · 14.3%
Energy & Stability
Energy above hull
0.0017
eV/atom
Formation energy
-0.0951
eV/atom
Corrected total energy
-514.5914
eV
Raw total energy
-514.5915
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
66.5015
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6_638_spg1
Decomposition
Nb13H2 Nb4H
Computed at
2025-04-28 21:10:37
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: agm097920280).
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 agm097920280
data_agm097920280
_cell_length_a 8.67055
_cell_length_b 9.50135
_cell_length_c 10.96667
_cell_angle_alpha 90.01813
_cell_angle_beta 94.68946
_cell_angle_gamma 89.91618
_cell_volume 900.43012
_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 0.01484 0.13991 0.98117 1.00000
Nb2 Nb 0.26670 0.12404 0.22933 1.00000
Nb3 Nb 0.38588 0.87782 0.35117 1.00000
Nb4 Nb 0.80713 0.88485 0.10412 1.00000
Nb5 Nb 0.68336 0.13224 0.98200 1.00000
Nb6 Nb 0.42553 0.12622 0.72829 1.00000
Nb7 Nb 0.64363 0.87922 0.60955 1.00000
Nb8 Nb 0.22720 0.88363 0.85694 1.00000
Nb9 Nb 0.13948 0.38475 0.09855 1.00000
Nb10 Nb 0.34754 0.63283 0.97958 1.00000
Nb11 Nb 0.14264 0.87878 0.11055 1.00000
Nb12 Nb 0.59339 0.63068 0.22783 1.00000
Nb13 Nb 0.55620 0.38104 0.85521 1.00000
Nb14 Nb 0.77243 0.12683 0.73049 1.00000
Nb15 Nb 0.39727 0.38519 0.35761 1.00000
Nb16 Nb 0.96715 0.38168 0.60971 1.00000
Nb17 Nb 0.88521 0.88013 0.85306 1.00000
Nb18 Nb 0.09155 0.62713 0.73017 1.00000
Nb19 Nb 0.85110 0.62992 0.48571 1.00000
Nb20 Nb 0.93151 0.13108 0.23089 1.00000
Nb21 Nb 0.89140 0.38257 0.85542 1.00000
Nb22 Nb 0.46842 0.37928 0.10761 1.00000
Nb23 Nb 0.51483 0.13762 0.47804 1.00000
Nb24 Nb 0.64277 0.38635 0.60089 1.00000
Nb25 Nb 0.05137 0.38586 0.35313 1.00000
Nb26 Nb 0.93850 0.63168 0.22462 1.00000
Nb27 Nb 0.68234 0.64109 0.97972 1.00000
Nb28 Nb 0.72758 0.88688 0.35186 1.00000
Nb29 Nb 0.18303 0.12522 0.47872 1.00000
Nb30 Nb 0.30681 0.88122 0.60020 1.00000
Nb31 Nb 0.18057 0.63101 0.47996 1.00000
Nb32 Nb 0.43980 0.62766 0.73107 1.00000
Nb33 Nb 0.59935 0.13281 0.22900 1.00000
Nb34 Nb 0.84865 0.13220 0.47941 1.00000
Nb35 Nb 0.05892 0.87912 0.35449 1.00000
Nb36 Nb 0.47371 0.88142 0.10534 1.00000
Nb37 Nb 0.35074 0.13294 0.98134 1.00000
Nb38 Nb 0.09953 0.12892 0.72994 1.00000
Nb39 Nb 0.97211 0.88106 0.60479 1.00000
Nb40 Nb 0.55795 0.88323 0.85592 1.00000
Nb41 Nb 0.26514 0.62965 0.22842 1.00000
Nb42 Nb 0.22383 0.38285 0.85334 1.00000
Nb43 Nb 0.81429 0.38117 0.10650 1.00000
Nb44 Nb 0.01650 0.63303 0.97663 1.00000
Nb45 Nb 0.31189 0.38516 0.60650 1.00000
Nb46 Nb 0.72505 0.38275 0.35414 1.00000
Nb47 Nb 0.51680 0.63294 0.48049 1.00000
Nb48 Nb 0.76452 0.62957 0.73231 1.00000
H1 H 0.06380 0.94658 0.95247 1.00000
H2 H 0.21682 0.31922 0.25882 1.00000
H3 H 0.56414 0.94432 0.45099 1.00000
H4 H 0.77753 0.69288 0.32375 1.00000
H5 H 0.59719 0.25366 0.72578 1.00000
H6 H 0.26580 0.75361 0.72958 1.00000
H7 H 0.62977 0.44959 0.01460 1.00000
H8 H 0.12879 0.31689 0.51226 1.00000
