Nb25S48
Alexandria ALEXAlex-ID: agm005233438 · Space group: Cm (#8)
Basic Information
Formula
Nb25S48
Alex-ID
agm005233438
Elements
2
Sites
73
Space group
Cm (#8)
Crystal system
monoclinic
Volume
1,503.52
ų
Cell a
12.5562
Å
Cell b
12.5562
Å
Cell c
11.6403
Å
α angle
71.97
°
β angle
71.97
°
γ angle
106.67
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nb25S48
Nb
25.00 · 34.2%
S
48.00 · 65.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.4916
eV/atom
Corrected total energy
-558.7474
eV
Raw total energy
-526.9013
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
63.0146
Total magnetisation
0.0123
μB
Additional Information
Prototype ID
A25B48_0_spg8
Decomposition
Nb25S48
Computed at
2023-01-19 14:04:04.184726
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: agm005233438).
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 agm005233438
data_agm005233438
_cell_length_a 12.55618
_cell_length_b 12.55618
_cell_length_c 11.64026
_cell_angle_alpha 71.97390
_cell_angle_beta 71.97390
_cell_angle_gamma 106.67322
_cell_volume 1503.51701
_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 0.99213 0.65772 0.00846 1.00000
Nb2 Nb 0.50646 0.17110 0.49814 1.00000
Nb3 Nb 0.07895 0.58180 0.75163 1.00000
Nb4 Nb 0.65772 0.99213 0.00846 1.00000
Nb5 Nb 0.58235 0.08378 0.25012 1.00000
Nb6 Nb 0.08378 0.58235 0.25012 1.00000
Nb7 Nb 0.26744 0.43286 0.23831 1.00000
Nb8 Nb 0.17110 0.50646 0.49814 1.00000
Nb9 Nb 0.66248 0.99375 0.50595 1.00000
Nb10 Nb 0.82326 0.82326 0.50736 1.00000
Nb11 Nb 0.58180 0.07895 0.75163 1.00000
Nb12 Nb 0.73991 0.90442 0.75428 1.00000
Nb13 Nb 0.25532 0.42281 0.74193 1.00000
Nb14 Nb 0.42281 0.25532 0.74193 1.00000
Nb15 Nb 0.16984 0.50276 0.99921 1.00000
Nb16 Nb 0.34162 0.34162 0.99315 1.00000
Nb17 Nb 0.82048 0.82048 0.00902 1.00000
Nb18 Nb 0.73902 0.90731 0.25535 1.00000
Nb19 Nb 0.90731 0.73902 0.25535 1.00000
Nb20 Nb 0.56135 0.56135 0.18145 1.00000
Nb21 Nb 0.43286 0.26744 0.23831 1.00000
Nb22 Nb 0.35049 0.35049 0.48723 1.00000
Nb23 Nb 0.90442 0.73991 0.75428 1.00000
Nb24 Nb 0.50276 0.16984 0.99921 1.00000
Nb25 Nb 0.99375 0.66248 0.50595 1.00000
S1 S 0.11360 0.78637 0.59017 1.00000
S2 S 0.87239 0.53596 0.75260 1.00000
S3 S 0.70510 0.19864 0.83774 1.00000
S4 S 0.63218 0.29159 0.07895 1.00000
S5 S 0.45601 0.96225 0.00024 1.00000
S6 S 0.38061 0.05631 0.24588 1.00000
S7 S 0.29159 0.63218 0.07895 1.00000
S8 S 0.11331 0.78490 0.08831 1.00000
S9 S 0.19998 0.70860 0.33650 1.00000
S10 S 0.05631 0.38061 0.24588 1.00000
S11 S 0.87473 0.53454 0.25492 1.00000
S12 S 0.96497 0.45941 0.49808 1.00000
S13 S 0.86461 0.02846 0.33864 1.00000
S14 S 0.70860 0.19998 0.33650 1.00000
S15 S 0.62871 0.28754 0.58660 1.00000
S16 S 0.78637 0.11360 0.59017 1.00000
S17 S 0.61903 0.78850 0.50261 1.00000
S18 S 0.45941 0.96497 0.49808 1.00000
S19 S 0.53596 0.87239 0.75260 1.00000
S20 S 0.37867 0.04830 0.74454 1.00000
S21 S 0.28754 0.62871 0.58660 1.00000
S22 S 0.19864 0.70510 0.83774 1.00000
S23 S 0.37417 0.54481 0.82917 1.00000
S24 S 0.04830 0.37867 0.74454 1.00000
S25 S 0.22098 0.22098 0.73555 1.00000
S26 S 0.96225 0.45601 0.00024 1.00000
S27 S 0.13580 0.29936 0.99224 1.00000
S28 S 0.85959 0.02383 0.84368 1.00000
S29 S 0.94288 0.94288 0.09147 1.00000
S30 S 0.78490 0.11331 0.08831 1.00000
S31 S 0.61336 0.78088 0.00828 1.00000
S32 S 0.53454 0.87473 0.25492 1.00000
S33 S 0.69600 0.69600 0.25835 1.00000
S34 S 0.38028 0.56134 0.33122 1.00000
S35 S 0.56134 0.38028 0.33122 1.00000
S36 S 0.46472 0.46472 0.58252 1.00000
S37 S 0.22563 0.22563 0.24128 1.00000
S38 S 0.14485 0.30678 0.48565 1.00000
S39 S 0.30678 0.14485 0.48565 1.00000
S40 S 0.94571 0.94571 0.59173 1.00000
S41 S 0.02383 0.85959 0.84368 1.00000
S42 S 0.69961 0.69961 0.75407 1.00000
S43 S 0.78088 0.61336 0.00828 1.00000
S44 S 0.54481 0.37417 0.82917 1.00000
S45 S 0.47258 0.47258 0.05990 1.00000
S46 S 0.29936 0.13580 0.99224 1.00000
S47 S 0.02846 0.86461 0.33864 1.00000
S48 S 0.78850 0.61903 0.50261 1.00000
