SrAu2(SO4)4

Alexandria ALEX

Alex-ID: agm020017040 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula

SrAu2(SO4)4

Alex-ID

agm020017040

Elements

Sites

Space group

Fmmm (#69)

Crystal system

orthorhombic

Volume

398.46

Å³

Cell a

10.0676

Cell b

9.8824

Cell c

6.7567

α angle

71.69

β angle

68.73

γ angle

39.58

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrAu2(SO4)4

1.00 · 4.3%

2.00 · 8.7%

4.00 · 17.4%

16.00 · 69.6%

Energy & Stability

Energy above hull

0.0033

eV/atom

Formation energy

-1.8604

eV/atom

Corrected total energy

-146.8748

Raw total energy

-132.9843

Electronic Structure

Indirect band gap

1.6497

Direct band gap

1.7149

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D16_4_spg12

Decomposition

SrAu2(SO4)4

Computed at

2025-01-27 15:10:07

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: agm020017040).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020017040
data_agm020017040
_cell_length_a     10.06761
_cell_length_b     9.88237
_cell_length_c     6.75667
_cell_angle_alpha  71.68851
_cell_angle_beta   68.73221
_cell_angle_gamma  39.57928
_cell_volume       398.46173
_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
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  S1 S 0.37098 0.37098 0.12902 1.00000
  S2 S 0.87098 0.87098 0.62902 1.00000
  S3 S 0.62902 0.62902 0.87098 1.00000
  S4 S 0.12902 0.12902 0.37098 1.00000
  O1 O 0.30861 0.32921 0.36657 1.00000
  O2 O 0.00439 0.63343 0.67079 1.00000
  O3 O 0.69139 0.67079 0.63343 1.00000
  O4 O 0.99561 0.36657 0.32921 1.00000
  O5 O 0.59576 0.23188 0.09696 1.00000
  O6 O 0.92460 0.90304 0.76812 1.00000
  O7 O 0.40424 0.76812 0.90304 1.00000
  O8 O 0.07540 0.09696 0.23188 1.00000
  O9 O 0.32921 0.30861 0.99561 1.00000
  O10 O 0.63343 0.00439 0.69139 1.00000
  O11 O 0.67079 0.69139 0.00439 1.00000
  O12 O 0.36657 0.99561 0.30861 1.00000
  O13 O 0.23188 0.59576 0.07540 1.00000
  O14 O 0.90304 0.92460 0.40424 1.00000
  O15 O 0.76812 0.40424 0.92460 1.00000
  O16 O 0.09696 0.07540 0.59576 1.00000

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