Na3GaS3
Alexandria ALEXAlex-ID: agm005229443 · Space group: P2_1/c (#14)
Basic Information
Formula
Na3GaS3
Alex-ID
agm005229443
Elements
3
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,279.78
ų
Cell a
12.1794
Å
Cell b
7.7080
Å
Cell c
13.7857
Å
α angle
81.44
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na3GaS3
Na
24.00 · 42.9%
Ga
8.00 · 14.3%
S
24.00 · 42.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.3200
eV/atom
Corrected total energy
-228.8872
eV
Raw total energy
-212.9641
eV
Electronic Structure
Indirect band gap
2.6320
eV
Direct band gap
2.6320
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C3_114_spg14
Decomposition
Na3GaS3
Computed at
2024-10-06 03:59:54
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: agm005229443).
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 agm005229443
data_agm005229443
_cell_length_a 12.17938
_cell_length_b 7.70799
_cell_length_c 13.78572
_cell_angle_alpha 81.44263
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1279.77557
_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 0.75124 0.50084 0.01585 1.00000
Na2 Na 0.30680 0.95435 0.24029 1.00000
Na3 Na 0.74876 0.00084 0.01585 1.00000
Na4 Na 0.26740 0.07840 0.47484 1.00000
Na5 Na 0.91264 0.10791 0.36679 1.00000
Na6 Na 0.41264 0.39209 0.63321 1.00000
Na7 Na 0.33039 0.99524 0.75477 1.00000
Na8 Na 0.24876 0.49916 0.98415 1.00000
Na9 Na 0.69320 0.04565 0.75971 1.00000
Na10 Na 0.08736 0.89209 0.63321 1.00000
Na11 Na 0.73260 0.92160 0.52516 1.00000
Na12 Na 0.66961 0.00476 0.24523 1.00000
Na13 Na 0.19320 0.45435 0.24029 1.00000
Na14 Na 0.80680 0.54565 0.75971 1.00000
Na15 Na 0.48015 0.41792 0.19292 1.00000
Na16 Na 0.58736 0.60791 0.36679 1.00000
Na17 Na 0.98015 0.08208 0.80708 1.00000
Na18 Na 0.01985 0.91792 0.19292 1.00000
Na19 Na 0.76740 0.42160 0.52516 1.00000
Na20 Na 0.16961 0.49524 0.75477 1.00000
Na21 Na 0.25124 0.99916 0.98415 1.00000
Na22 Na 0.51985 0.58208 0.80708 1.00000
Na23 Na 0.83039 0.50476 0.24523 1.00000
Na24 Na 0.23260 0.57840 0.47484 1.00000
Ga1 Ga 0.50708 0.18041 0.92679 1.00000
Ga2 Ga 0.97783 0.68415 0.43389 1.00000
Ga3 Ga 0.49292 0.81959 0.07321 1.00000
Ga4 Ga 0.99292 0.68041 0.92679 1.00000
Ga5 Ga 0.47783 0.81585 0.56611 1.00000
Ga6 Ga 0.52217 0.18415 0.43389 1.00000
Ga7 Ga 0.02217 0.31585 0.56611 1.00000
Ga8 Ga 0.00708 0.31959 0.07321 1.00000
S1 S 0.18759 0.23610 0.62910 1.00000
S2 S 0.64082 0.68747 0.15007 1.00000
S3 S 0.49584 0.11723 0.09868 1.00000
S4 S 0.68759 0.26390 0.37090 1.00000
S5 S 0.50416 0.88277 0.90132 1.00000
S6 S 0.46783 0.91018 0.39461 1.00000
S7 S 0.53217 0.08982 0.60539 1.00000
S8 S 0.99584 0.38277 0.90132 1.00000
S9 S 0.03217 0.41018 0.39461 1.00000
S10 S 0.31241 0.73610 0.62910 1.00000
S11 S 0.17047 0.19653 0.12041 1.00000
S12 S 0.82953 0.80347 0.87959 1.00000
S13 S 0.81241 0.76390 0.37090 1.00000
S14 S 0.38954 0.38389 0.38581 1.00000
S15 S 0.85918 0.18747 0.15007 1.00000
S16 S 0.00416 0.61723 0.09868 1.00000
S17 S 0.11046 0.88389 0.38581 1.00000
S18 S 0.61046 0.61611 0.61419 1.00000
S19 S 0.96783 0.58982 0.60539 1.00000
S20 S 0.35918 0.31253 0.84993 1.00000
S21 S 0.32953 0.69653 0.12041 1.00000
S22 S 0.88954 0.11611 0.61419 1.00000
S23 S 0.14082 0.81253 0.84993 1.00000
S24 S 0.67047 0.30347 0.87959 1.00000
