NbSI2
Alexandria ALEXAlex-ID: agm071297380 · Space group: P4_332 (#212)
Basic Information
Formula
NbSI2
Alex-ID
agm071297380
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,780.44
ų
Cell a
14.0617
Å
Cell b
14.0617
Å
Cell c
14.0617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NbSI2
Nb
12.00 · 25.0%
S
12.00 · 25.0%
I
24.00 · 50.0%
Energy & Stability
Energy above hull
0.2654
eV/atom
Formation energy
-0.5975
eV/atom
Corrected total energy
-236.2515
eV
Raw total energy
-228.2899
eV
Electronic Structure
Indirect band gap
0.0957
eV
Direct band gap
0.0972
eV
DOS at Fermi level
21.9607
Total magnetisation
11.7006
μB
Additional Information
Prototype ID
ABC2_11075_spg212
Decomposition
NbI5 Nb3S5
Computed at
2024-08-18 06:58:17.024574
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: agm071297380).
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 agm071297380
data_agm071297380
_cell_length_a 14.06169
_cell_length_b 14.06169
_cell_length_c 14.06169
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2780.43553
_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 0.12500 0.00681 0.24319 1.00000
Nb2 Nb 0.37500 0.99319 0.74319 1.00000
Nb3 Nb 0.87500 0.50681 0.25681 1.00000
Nb4 Nb 0.62500 0.49319 0.75681 1.00000
Nb5 Nb 0.24319 0.12500 0.00681 1.00000
Nb6 Nb 0.74319 0.37500 0.99319 1.00000
Nb7 Nb 0.25681 0.87500 0.50681 1.00000
Nb8 Nb 0.75681 0.62500 0.49319 1.00000
Nb9 Nb 0.00681 0.24319 0.12500 1.00000
Nb10 Nb 0.99319 0.74319 0.37500 1.00000
Nb11 Nb 0.50681 0.25681 0.87500 1.00000
Nb12 Nb 0.49319 0.75681 0.62500 1.00000
S1 S 0.12500 0.78258 0.46742 1.00000
S2 S 0.37500 0.21742 0.96742 1.00000
S3 S 0.87500 0.28258 0.03258 1.00000
S4 S 0.62500 0.71742 0.53258 1.00000
S5 S 0.46742 0.12500 0.78258 1.00000
S6 S 0.96742 0.37500 0.21742 1.00000
S7 S 0.03258 0.87500 0.28258 1.00000
S8 S 0.53258 0.62500 0.71742 1.00000
S9 S 0.78258 0.46742 0.12500 1.00000
S10 S 0.21742 0.96742 0.37500 1.00000
S11 S 0.28258 0.03258 0.87500 1.00000
S12 S 0.71742 0.53258 0.62500 1.00000
I1 I 0.08977 0.18724 0.31928 1.00000
I2 I 0.41023 0.81276 0.81928 1.00000
I3 I 0.91023 0.68724 0.18072 1.00000
I4 I 0.58977 0.31276 0.68072 1.00000
I5 I 0.31928 0.08977 0.18724 1.00000
I6 I 0.81928 0.41023 0.81276 1.00000
I7 I 0.18072 0.91023 0.68724 1.00000
I8 I 0.68072 0.58977 0.31276 1.00000
I9 I 0.18724 0.31928 0.08977 1.00000
I10 I 0.81276 0.81928 0.41023 1.00000
I11 I 0.68724 0.18072 0.91023 1.00000
I12 I 0.31276 0.68072 0.58977 1.00000
I13 I 0.43724 0.83977 0.43072 1.00000
I14 I 0.06276 0.16023 0.93072 1.00000
I15 I 0.93724 0.66023 0.56928 1.00000
I16 I 0.56276 0.33977 0.06928 1.00000
I17 I 0.33977 0.06928 0.56276 1.00000
I18 I 0.66023 0.56928 0.93724 1.00000
I19 I 0.16023 0.93072 0.06276 1.00000
I20 I 0.83977 0.43072 0.43724 1.00000
I21 I 0.56928 0.93724 0.66023 1.00000
I22 I 0.06928 0.56276 0.33977 1.00000
I23 I 0.43072 0.43724 0.83977 1.00000
I24 I 0.93072 0.06276 0.16023 1.00000
