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Al2(SO4)3

Alexandria ALEX

Alex-ID: agm003242559 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Al2(SO4)3
Alex-ID
agm003242559
Elements
3
Sites
34
Space group
R-3 (#148)
Crystal system
trigonal
Volume
414.18
ų
Cell a
8.6116
Å
Cell b
8.6116
Å
Cell c
8.6116
Å
α angle
56.42
°
β angle
56.42
°
γ angle
56.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2(SO4)3
Al
4.00 · 11.8%
S
6.00 · 17.6%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4535
eV/atom
Corrected total energy
-242.1625
eV
Raw total energy
-221.3268
eV

Electronic Structure

Indirect band gap
6.0336
eV
Direct band gap
6.0372
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C12_5_spg155

Decomposition

Al2(SO4)3

Computed at

2021-12-26 16:10:35.945790

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: agm003242559).

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 agm003242559
data_agm003242559
_cell_length_a     8.61157
_cell_length_b     8.61157
_cell_length_c     8.61157
_cell_angle_alpha  56.41854
_cell_angle_beta   56.41854
_cell_angle_gamma  56.41854
_cell_volume       414.18172
_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 0.14415 0.14415 0.14415 1.00000
  Al2 Al 0.85585 0.85585 0.85585 1.00000
  Al3 Al 0.35170 0.35170 0.35170 1.00000
  Al4 Al 0.64830 0.64830 0.64830 1.00000
  S1 S 0.53921 0.96331 0.24867 1.00000
  S2 S 0.24867 0.53921 0.96331 1.00000
  S3 S 0.96331 0.24867 0.53921 1.00000
  S4 S 0.75133 0.46079 0.03669 1.00000
  S5 S 0.46079 0.03669 0.75133 1.00000
  S6 S 0.03669 0.75133 0.46079 1.00000
  O1 O 0.18775 0.54918 0.47053 1.00000
  O2 O 0.47053 0.18775 0.54918 1.00000
  O3 O 0.54918 0.47053 0.18775 1.00000
  O4 O 0.81225 0.45082 0.52947 1.00000
  O5 O 0.52947 0.81225 0.45082 1.00000
  O6 O 0.45082 0.52947 0.81225 1.00000
  O7 O 0.10669 0.89937 0.26671 1.00000
  O8 O 0.26671 0.10669 0.89937 1.00000
  O9 O 0.89937 0.26671 0.10669 1.00000
  O10 O 0.89331 0.10063 0.73329 1.00000
  O11 O 0.20959 0.37707 0.99152 1.00000
  O12 O 0.37707 0.99152 0.20959 1.00000
  O13 O 0.99152 0.20959 0.37707 1.00000
  O14 O 0.79041 0.62293 0.00848 1.00000
  O15 O 0.62293 0.00848 0.79041 1.00000
  O16 O 0.00848 0.79041 0.62293 1.00000
  O17 O 0.23260 0.51878 0.15387 1.00000
  O18 O 0.51878 0.15387 0.23260 1.00000
  O19 O 0.15387 0.23260 0.51878 1.00000
  O20 O 0.76740 0.48122 0.84613 1.00000
  O21 O 0.48122 0.84613 0.76740 1.00000
  O22 O 0.84613 0.76740 0.48122 1.00000
  O23 O 0.10063 0.73329 0.89331 1.00000
  O24 O 0.73329 0.89331 0.10063 1.00000
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