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Na3(GaS2)2

Alexandria ALEX

Alex-ID: agm005649609 · Space group: C2/c (#15)

Basic Information

Formula
Na3(GaS2)2
Alex-ID
agm005649609
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
425.92
ų
Cell a
7.2140
Å
Cell b
7.6559
Å
Cell c
8.6096
Å
α angle
116.40
°
β angle
90.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(GaS2)2
Na
6.00 · 33.3%
Ga
4.00 · 22.2%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
-1.1259
eV/atom
Corrected total energy
-73.3172
eV
Raw total energy
-68.0095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_706_spg15

Decomposition

Na4Ga2S5 NaGaS2 Ga

Computed at

2023-06-27 11:12:41.387485

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: agm005649609).

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 agm005649609
data_agm005649609
_cell_length_a     7.21401
_cell_length_b     7.65592
_cell_length_c     8.60964
_cell_angle_alpha  116.39859
_cell_angle_beta   90.11665
_cell_angle_gamma  90.00000
_cell_volume       425.92317
_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 0.12994 0.78476 0.76422 1.00000
  Na2 Na 0.37006 0.02054 0.23578 1.00000
  Na3 Na 0.87006 0.21524 0.23578 1.00000
  Na4 Na 0.62994 0.97946 0.76422 1.00000
  Na5 Na 0.75000 0.51495 0.00000 1.00000
  Na6 Na 0.25000 0.48505 1.00000 1.00000
  Ga1 Ga 0.51822 0.55288 0.37243 1.00000
  Ga2 Ga 0.98178 0.18045 0.62757 1.00000
  Ga3 Ga 0.48178 0.44712 0.62757 1.00000
  Ga4 Ga 0.01822 0.81955 0.37243 1.00000
  S1 S 0.49096 0.70226 0.88600 1.00000
  S2 S 0.00904 0.81626 0.11400 1.00000
  S3 S 0.50904 0.29774 0.11400 1.00000
  S4 S 0.99096 0.18374 0.88600 1.00000
  S5 S 0.82026 0.65677 0.47217 1.00000
  S6 S 0.67974 0.18460 0.52783 1.00000
  S7 S 0.17974 0.34323 0.52783 1.00000
  S8 S 0.32026 0.81540 0.47217 1.00000
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