Navigation

HEAS Data Platform · Materials Science Database

SrAc(SO3)2

Alexandria ALEX

Alex-ID: agm004973201 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
SrAc(SO3)2
Alex-ID
agm004973201
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
166.59
ų
Cell a
5.1907
Å
Cell b
5.1907
Å
Cell c
7.7431
Å
α angle
70.42
°
β angle
70.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc(SO3)2
Sr
1.00 · 10.0%
Ac
1.00 · 10.0%
S
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3537
eV/atom
Formation energy
-2.5074
eV/atom
Corrected total energy
-68.8760
eV
Raw total energy
-63.3353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0297
Total magnetisation
1.0278
μB

Additional Information

Prototype ID

ABC2D6_979_spg148

Decomposition

Ac2SO6 Ac2SO2 SrSO4 S8O

Computed at

2022-07-31 03:52:18.826948

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: agm004973201).

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 agm004973201
data_agm004973201
_cell_length_a     5.19068
_cell_length_b     5.19068
_cell_length_c     7.74315
_cell_angle_alpha  70.41657
_cell_angle_beta   70.41657
_cell_angle_gamma  60.00000
_cell_volume       166.59391
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  S1 S 0.77123 0.77123 0.68632 1.00000
  S2 S 0.22877 0.22877 0.31368 1.00000
  O1 O 0.03239 0.48959 0.77699 1.00000
  O2 O 0.70104 0.03239 0.77699 1.00000
  O3 O 0.51041 0.29896 0.22301 1.00000
  O4 O 0.96761 0.51041 0.22301 1.00000
  O5 O 0.29896 0.96761 0.22301 1.00000
  O6 O 0.48959 0.70104 0.77699 1.00000
Get direct link