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Al12Ga(S2O33)2

Alexandria ALEX

Alex-ID: agm006235484 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Al12Ga(S2O33)2
Alex-ID
agm006235484
Elements
4
Sites
83
Space group
F-43m (#216)
Crystal system
cubic
Volume
939.19
ų
Cell a
10.9923
Å
Cell b
10.9923
Å
Cell c
10.9923
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al12Ga(S2O33)2
Al
12.00 · 14.5%
Ga
1.00 · 1.2%
S
4.00 · 4.8%
O
66.00 · 79.5%

Energy & Stability

Energy above hull
0.6441
eV/atom
Formation energy
-1.2277
eV/atom
Corrected total energy
-493.6242
eV
Raw total energy
-444.6192
eV

Electronic Structure

Indirect band gap
0.0196
eV
Direct band gap
0.0566
eV
DOS at Fermi level
24.6538
Total magnetisation
25.6193
μB

Additional Information

Prototype ID

AB4C12D66_0_spg216

Decomposition

AlGaO3 Al2(SO4)3 SO12 Al2O3

Computed at

2023-11-03 18:18:49

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: agm006235484).

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 agm006235484
data_agm006235484
_cell_length_a     10.99233
_cell_length_b     10.99233
_cell_length_c     10.99233
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       939.19279
_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
  Al1 Al 0.70272 0.70272 0.42737 1.00000
  Al2 Al 0.70272 0.70272 0.16719 1.00000
  Al3 Al 0.42737 0.16719 0.70272 1.00000
  Al4 Al 0.42737 0.70272 0.70272 1.00000
  Al5 Al 0.16719 0.42737 0.70272 1.00000
  Al6 Al 0.16719 0.70272 0.70272 1.00000
  Al7 Al 0.70272 0.42737 0.16719 1.00000
  Al8 Al 0.70272 0.16719 0.42737 1.00000
  Al9 Al 0.70272 0.42737 0.70272 1.00000
  Al10 Al 0.16719 0.70272 0.42737 1.00000
  Al11 Al 0.42737 0.70272 0.16719 1.00000
  Al12 Al 0.70272 0.16719 0.70272 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  S1 S 0.13461 0.13461 0.13461 1.00000
  S2 S 0.13461 0.13461 0.59616 1.00000
  S3 S 0.13461 0.59616 0.13461 1.00000
  S4 S 0.59616 0.13461 0.13461 1.00000
  O1 O 0.18833 0.18833 0.18833 1.00000
  O2 O 0.18833 0.18833 0.43500 1.00000
  O3 O 0.18833 0.43500 0.18833 1.00000
  O4 O 0.43500 0.18833 0.18833 1.00000
  O5 O 0.81914 0.81914 0.28049 1.00000
  O6 O 0.81914 0.81914 0.08124 1.00000
  O7 O 0.28049 0.08124 0.81914 1.00000
  O8 O 0.28049 0.81914 0.81914 1.00000
  O9 O 0.08124 0.28049 0.81914 1.00000
  O10 O 0.08124 0.81914 0.81914 1.00000
  O11 O 0.81914 0.28049 0.08124 1.00000
  O12 O 0.81914 0.08124 0.28049 1.00000
  O13 O 0.81914 0.28049 0.81914 1.00000
  O14 O 0.08124 0.81914 0.28049 1.00000
  O15 O 0.28049 0.81914 0.08124 1.00000
  O16 O 0.81914 0.08124 0.81914 1.00000
  O17 O 0.04123 0.04123 0.26249 1.00000
  O18 O 0.04123 0.04123 0.65506 1.00000
  O19 O 0.26249 0.65506 0.04123 1.00000
  O20 O 0.26249 0.04123 0.04123 1.00000
  O21 O 0.65506 0.26249 0.04123 1.00000
  O22 O 0.65506 0.04123 0.04123 1.00000
  O23 O 0.04123 0.26249 0.65506 1.00000
  O24 O 0.04123 0.65506 0.26249 1.00000
  O25 O 0.04123 0.26249 0.04123 1.00000
  O26 O 0.65506 0.04123 0.26249 1.00000
  O27 O 0.26249 0.04123 0.65506 1.00000
  O28 O 0.04123 0.65506 0.04123 1.00000
  O29 O 0.57729 0.57729 0.57729 1.00000
  O30 O 0.57729 0.57729 0.26814 1.00000
  O31 O 0.57729 0.26814 0.57729 1.00000
  O32 O 0.26814 0.57729 0.57729 1.00000
  O33 O 0.52324 0.97676 0.97676 1.00000
  O34 O 0.97676 0.52324 0.52324 1.00000
  O35 O 0.97676 0.52324 0.97676 1.00000
  O36 O 0.52324 0.97676 0.52324 1.00000
  O37 O 0.97676 0.97676 0.52324 1.00000
  O38 O 0.52324 0.52324 0.97676 1.00000
  O39 O 0.39136 0.39136 0.39136 1.00000
  O40 O 0.39136 0.39136 0.82592 1.00000
  O41 O 0.39136 0.82592 0.39136 1.00000
  O42 O 0.82592 0.39136 0.39136 1.00000
  O43 O 0.31083 0.31083 0.80369 1.00000
  O44 O 0.31083 0.31083 0.57465 1.00000
  O45 O 0.80369 0.57465 0.31083 1.00000
  O46 O 0.80369 0.31083 0.31083 1.00000
  O47 O 0.57465 0.80369 0.31083 1.00000
  O48 O 0.57465 0.31083 0.31083 1.00000
  O49 O 0.31083 0.80369 0.57465 1.00000
  O50 O 0.31083 0.57465 0.80369 1.00000
  O51 O 0.31083 0.80369 0.31083 1.00000
  O52 O 0.57465 0.31083 0.80369 1.00000
  O53 O 0.80369 0.31083 0.57465 1.00000
  O54 O 0.31083 0.57465 0.31083 1.00000
  O55 O 0.57492 0.57492 0.81635 1.00000
  O56 O 0.57492 0.57492 0.03381 1.00000
  O57 O 0.81635 0.03381 0.57492 1.00000
  O58 O 0.81635 0.57492 0.57492 1.00000
  O59 O 0.03381 0.81635 0.57492 1.00000
  O60 O 0.03381 0.57492 0.57492 1.00000
  O61 O 0.57492 0.81635 0.03381 1.00000
  O62 O 0.57492 0.03381 0.81635 1.00000
  O63 O 0.57492 0.81635 0.57492 1.00000
  O64 O 0.03381 0.57492 0.81635 1.00000
  O65 O 0.81635 0.57492 0.03381 1.00000
  O66 O 0.57492 0.03381 0.57492 1.00000
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