Na3NbS4
Alexandria ALEXAlex-ID: agm005253186 · Space group: Fdd2 (#43)
Basic Information
Formula
Na3NbS4
Alex-ID
agm005253186
Elements
3
Sites
64
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
1,574.40
ų
Cell a
19.8698
Å
Cell b
14.9714
Å
Cell c
14.2325
Å
α angle
85.71
°
β angle
48.71
°
γ angle
45.58
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na3NbS4
Na
24.00 · 37.5%
Nb
8.00 · 12.5%
S
32.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.4398
eV/atom
Corrected total energy
-336.4376
eV
Raw total energy
-315.2069
eV
Electronic Structure
Indirect band gap
2.2335
eV
Direct band gap
2.2335
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
AB3C4_20_spg43
Decomposition
Na3NbS4
Computed at
2023-03-27 14:58:21.357294
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: agm005253186).
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 agm005253186
data_agm005253186
_cell_length_a 19.86977
_cell_length_b 14.97145
_cell_length_c 14.23247
_cell_angle_alpha 85.70720
_cell_angle_beta 48.70874
_cell_angle_gamma 45.58406
_cell_volume 1574.39549
_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
Na1 Na 0.38287 0.32743 0.43069 1.00000
Na2 Na 0.85901 0.43069 0.32743 1.00000
Na3 Na 0.81931 0.39099 0.86713 1.00000
Na4 Na 0.92257 0.86713 0.39099 1.00000
Na5 Na 0.84096 0.97583 0.88579 1.00000
Na6 Na 0.29742 0.88579 0.97583 1.00000
Na7 Na 0.36421 0.95258 0.40904 1.00000
Na8 Na 0.27417 0.40904 0.95258 1.00000
Na9 Na 0.67275 0.88294 0.06777 1.00000
Na10 Na 0.37653 0.06777 0.88294 1.00000
Na11 Na 0.18223 0.87347 0.57725 1.00000
Na12 Na 0.36706 0.57725 0.87347 1.00000
Na13 Na 0.73206 0.77437 0.26262 1.00000
Na14 Na 0.23095 0.26262 0.77437 1.00000
Na15 Na 0.98738 0.01905 0.51794 1.00000
Na16 Na 0.47563 0.51794 0.01905 1.00000
Na17 Na 0.16758 0.58015 0.38545 1.00000
Na18 Na 0.86683 0.38545 0.58015 1.00000
Na19 Na 0.86455 0.38317 0.08242 1.00000
Na20 Na 0.66985 0.08242 0.38317 1.00000
Na21 Na 0.24539 0.25461 0.25461 1.00000
Na22 Na 0.99539 0.00461 0.00461 1.00000
Na23 Na 0.76477 0.73523 0.73523 1.00000
Na24 Na 0.51477 0.48523 0.48523 1.00000
Nb1 Nb 0.07268 0.69799 0.90799 1.00000
Nb2 Nb 0.32134 0.90799 0.69799 1.00000
Nb3 Nb 0.34201 0.92866 0.17732 1.00000
Nb4 Nb 0.55201 0.17732 0.92866 1.00000
Nb5 Nb 0.57142 0.41428 0.18201 1.00000
Nb6 Nb 0.83228 0.18201 0.41428 1.00000
Nb7 Nb 0.06799 0.41772 0.67858 1.00000
Nb8 Nb 0.83572 0.67858 0.41772 1.00000
S1 S 0.84572 0.96504 0.65596 1.00000
S2 S 0.53327 0.65596 0.96504 1.00000
S3 S 0.59404 0.71673 0.40428 1.00000
S4 S 0.28496 0.40428 0.71673 1.00000
S5 S 0.49533 0.19281 0.13500 1.00000
S6 S 0.17686 0.13500 0.19281 1.00000
S7 S 0.11500 0.07314 0.75467 1.00000
S8 S 0.05719 0.75467 0.07314 1.00000
S9 S 0.36594 0.13687 0.46705 1.00000
S10 S 0.03014 0.46705 0.13687 1.00000
S11 S 0.78295 0.21986 0.88406 1.00000
S12 S 0.11313 0.88406 0.21986 1.00000
S13 S 0.01476 0.61103 0.67453 1.00000
S14 S 0.69969 0.67453 0.61103 1.00000
S15 S 0.57547 0.55031 0.23524 1.00000
S16 S 0.63897 0.23524 0.55031 1.00000
S17 S 0.14879 0.75296 0.74347 1.00000
S18 S 0.35478 0.74347 0.75296 1.00000
S19 S 0.50653 0.89522 0.10121 1.00000
S20 S 0.49704 0.10121 0.89522 1.00000
S21 S 0.79192 0.89115 0.10787 1.00000
S22 S 0.20907 0.10787 0.89115 1.00000
S23 S 0.14213 0.04093 0.45808 1.00000
S24 S 0.35885 0.45808 0.04093 1.00000
S25 S 0.28993 0.63798 0.35999 1.00000
S26 S 0.71209 0.35999 0.63798 1.00000
S27 S 0.89001 0.53791 0.96007 1.00000
S28 S 0.61202 0.96007 0.53791 1.00000
S29 S 0.63589 0.25461 0.24930 1.00000
S30 S 0.86020 0.24930 0.25461 1.00000
S31 S 0.00070 0.38980 0.61411 1.00000
S32 S 0.99539 0.61411 0.38980 1.00000
