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Na2Ga3S2

Alexandria ALEX

Alex-ID: agm009776077 · Space group: P-1 (#2)

Basic Information

Formula
Na2Ga3S2
Alex-ID
agm009776077
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
315.69
ų
Cell a
3.7144
Å
Cell b
7.9995
Å
Cell c
11.5471
Å
α angle
109.55
°
β angle
80.00
°
γ angle
100.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ga3S2
Na
4.00 · 28.6%
Ga
6.00 · 42.9%
S
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
-0.7508
eV/atom
Corrected total energy
-50.4735
eV
Raw total energy
-47.8196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0834
eV
DOS at Fermi level
2.4444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_3349_spg2

Decomposition

Na3GaS3 Ga

Computed at

2024-03-17 16:32:15.724894

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: agm009776077).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009776077
data_agm009776077
_cell_length_a     3.71437
_cell_length_b     7.99952
_cell_length_c     11.54709
_cell_angle_alpha  109.54509
_cell_angle_beta   79.99819
_cell_angle_gamma  100.33227
_cell_volume       315.68706
_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 0.70860 0.12602 0.67690 1.00000
  Na2 Na 0.29140 0.87398 0.32310 1.00000
  Na3 Na 0.12748 0.31138 0.22569 1.00000
  Na4 Na 0.87252 0.68862 0.77431 1.00000
  Ga1 Ga 0.41756 0.35573 0.52062 1.00000
  Ga2 Ga 0.58244 0.64427 0.47938 1.00000
  Ga3 Ga 0.76712 0.62060 0.05591 1.00000
  Ga4 Ga 0.23288 0.37940 0.94409 1.00000
  Ga5 Ga 0.31138 0.06031 0.94367 1.00000
  Ga6 Ga 0.68862 0.93969 0.05633 1.00000
  S1 S 0.10544 0.82486 0.57009 1.00000
  S2 S 0.89456 0.17514 0.42991 1.00000
  S3 S 0.71468 0.58754 0.26374 1.00000
  S4 S 0.28532 0.41246 0.73626 1.00000
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