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GaS2NO8

Alexandria ALEX

Alex-ID: agm005269261 · Space group: P321 (#150)

Basic Information

Formula
GaS2NO8
Alex-ID
agm005269261
Elements
4
Sites
12
Space group
P321 (#150)
Crystal system
trigonal
Volume
179.37
ų
Cell a
4.9175
Å
Cell b
4.9175
Å
Cell c
8.5652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaS2NO8
Ga
1.00 · 8.3%
S
2.00 · 16.7%
N
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5277
eV/atom
Formation energy
-1.2797
eV/atom
Corrected total energy
-74.2588
eV
Raw total energy
-67.3135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5769
Total magnetisation
1.9414
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

SO3 Ga2(SO4)3 N2O

Computed at

2023-05-05 07:26:47.518368

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: agm005269261).

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 agm005269261
data_agm005269261
_cell_length_a     4.91753
_cell_length_b     4.91753
_cell_length_c     8.56519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       179.37448
_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
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  S1 S 0.33333 0.66667 0.20411 1.00000
  S2 S 0.66667 0.33333 0.79589 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  O1 O 0.09170 0.35151 0.14435 1.00000
  O2 O 0.64849 0.74019 0.14435 1.00000
  O3 O 0.35151 0.09170 0.85565 1.00000
  O4 O 0.25981 0.90830 0.14435 1.00000
  O5 O 0.74019 0.64849 0.85565 1.00000
  O6 O 0.90830 0.25981 0.85565 1.00000
  O7 O 0.33333 0.66667 0.37378 1.00000
  O8 O 0.66667 0.33333 0.62622 1.00000
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