Nb14S5
Alexandria ALEXAlex-ID: agm005233989 · Space group: Pnma (#62)
Basic Information
Formula
Nb14S5
Alex-ID
agm005233989
Elements
2
Sites
76
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,268.61
ų
Cell a
3.4032
Å
Cell b
18.6767
Å
Cell c
19.9593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nb14S5
Nb
56.00 · 73.7%
S
20.00 · 26.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.7268
eV/atom
Corrected total energy
-701.6907
eV
Raw total energy
-688.4215
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
42.0393
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A5B14_0_spg62
Decomposition
Nb14S5
Computed at
2023-01-21 15:07:19.198911
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: agm005233989).
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 agm005233989
data_agm005233989
_cell_length_a 3.40316
_cell_length_b 18.67668
_cell_length_c 19.95927
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1268.60678
_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 0.25000 0.46652 0.95567 1.00000
Nb2 Nb 0.25000 0.50856 0.27406 1.00000
Nb3 Nb 0.25000 0.94878 0.88505 1.00000
Nb4 Nb 0.75000 0.39810 0.86384 1.00000
Nb5 Nb 0.75000 0.86224 0.48025 1.00000
Nb6 Nb 0.75000 0.05101 0.94982 1.00000
Nb7 Nb 0.25000 0.60190 0.13616 1.00000
Nb8 Nb 0.75000 0.82915 0.84855 1.00000
Nb9 Nb 0.25000 0.25518 0.29607 1.00000
Nb10 Nb 0.25000 0.43024 0.12174 1.00000
Nb11 Nb 0.25000 0.70075 0.82221 1.00000
Nb12 Nb 0.25000 0.94899 0.05018 1.00000
Nb13 Nb 0.25000 0.85914 0.74245 1.00000
Nb14 Nb 0.75000 0.56976 0.87826 1.00000
Nb15 Nb 0.75000 0.05122 0.11495 1.00000
Nb16 Nb 0.75000 0.64086 0.24245 1.00000
Nb17 Nb 0.75000 0.71890 0.08195 1.00000
Nb18 Nb 0.75000 0.55122 0.38505 1.00000
Nb19 Nb 0.75000 0.55101 0.55018 1.00000
Nb20 Nb 0.75000 0.03348 0.45567 1.00000
Nb21 Nb 0.75000 0.36224 0.01975 1.00000
Nb22 Nb 0.75000 0.29925 0.17779 1.00000
Nb23 Nb 0.75000 0.88125 0.16614 1.00000
Nb24 Nb 0.75000 0.49144 0.72594 1.00000
Nb25 Nb 0.75000 0.70219 0.46525 1.00000
Nb26 Nb 0.25000 0.13776 0.51975 1.00000
Nb27 Nb 0.25000 0.67085 0.34855 1.00000
Nb28 Nb 0.25000 0.11875 0.83386 1.00000
Nb29 Nb 0.25000 0.44878 0.61495 1.00000
Nb30 Nb 0.25000 0.63776 0.98025 1.00000
Nb31 Nb 0.75000 0.79925 0.32221 1.00000
Nb32 Nb 0.75000 0.53348 0.04433 1.00000
Nb33 Nb 0.25000 0.44899 0.44982 1.00000
Nb34 Nb 0.75000 0.74482 0.70393 1.00000
Nb35 Nb 0.75000 0.99144 0.77406 1.00000
Nb36 Nb 0.25000 0.20075 0.67779 1.00000
Nb37 Nb 0.25000 0.78110 0.58195 1.00000
Nb38 Nb 0.25000 0.79781 0.96525 1.00000
Nb39 Nb 0.75000 0.20219 0.03475 1.00000
Nb40 Nb 0.25000 0.93024 0.37826 1.00000
Nb41 Nb 0.25000 0.96652 0.54433 1.00000
Nb42 Nb 0.25000 0.17085 0.15145 1.00000
Nb43 Nb 0.25000 0.00856 0.22594 1.00000
Nb44 Nb 0.75000 0.21890 0.41806 1.00000
Nb45 Nb 0.75000 0.89810 0.63616 1.00000
Nb46 Nb 0.75000 0.06976 0.62174 1.00000
Nb47 Nb 0.25000 0.10190 0.36384 1.00000
Nb48 Nb 0.75000 0.38125 0.33386 1.00000
Nb49 Nb 0.25000 0.35914 0.75755 1.00000
Nb50 Nb 0.25000 0.28110 0.91805 1.00000
Nb51 Nb 0.25000 0.29781 0.53475 1.00000
Nb52 Nb 0.25000 0.61875 0.66614 1.00000
Nb53 Nb 0.75000 0.32915 0.65145 1.00000
Nb54 Nb 0.25000 0.75518 0.20393 1.00000
Nb55 Nb 0.75000 0.14086 0.25755 1.00000
Nb56 Nb 0.75000 0.24482 0.79607 1.00000
S1 S 0.25000 0.09752 0.03398 1.00000
S2 S 0.75000 0.90248 0.96602 1.00000
S3 S 0.25000 0.37931 0.23916 1.00000
S4 S 0.25000 0.87931 0.26084 1.00000
S5 S 0.25000 0.29021 0.07999 1.00000
S6 S 0.25000 0.59752 0.46602 1.00000
S7 S 0.75000 0.12069 0.73916 1.00000
S8 S 0.75000 0.40248 0.53398 1.00000
S9 S 0.75000 0.17802 0.91132 1.00000
S10 S 0.75000 0.67802 0.58868 1.00000
S11 S 0.75000 0.51415 0.17846 1.00000
S12 S 0.25000 0.48585 0.82154 1.00000
S13 S 0.25000 0.79021 0.42001 1.00000
S14 S 0.25000 0.98585 0.67846 1.00000
S15 S 0.75000 0.20979 0.57999 1.00000
S16 S 0.75000 0.70979 0.92001 1.00000
S17 S 0.25000 0.32198 0.41132 1.00000
S18 S 0.25000 0.82198 0.08868 1.00000
S19 S 0.75000 0.62069 0.76084 1.00000
S20 S 0.75000 0.01415 0.32154 1.00000
