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Sr3Ac3AuO8

Alexandria ALEX

Alex-ID: agm004683034 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Ac3AuO8
Alex-ID
agm004683034
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.72
ų
Cell a
7.5982
Å
Cell b
7.3461
Å
Cell c
7.4733
Å
α angle
120.88
°
β angle
89.99
°
γ angle
121.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ac3AuO8
Sr
3.00 · 20.0%
Ac
3.00 · 20.0%
Au
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3239
eV/atom
Formation energy
-2.8358
eV/atom
Corrected total energy
-102.8745
eV
Raw total energy
-97.2561
eV

Electronic Structure

Indirect band gap
1.0679
eV
Direct band gap
1.3502
eV
DOS at Fermi level
-0.0082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_26_spg12

Decomposition

SrO Sr5(AuO4)2 Ac2O3 Au

Computed at

2023-02-12 19:21:38.769594

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: agm004683034).

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 agm004683034
data_agm004683034
_cell_length_a     7.59815
_cell_length_b     7.34609
_cell_length_c     7.47326
_cell_angle_alpha  120.87704
_cell_angle_beta   89.98785
_cell_angle_gamma  121.14993
_cell_volume       285.71694
_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
  Sr2 Sr 0.00000 0.50000 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  O1 O 0.24750 0.49496 0.25093 1.00000
  O2 O 0.75250 0.50504 0.74907 1.00000
  O3 O 0.78116 0.56226 0.29206 1.00000
  O4 O 0.21884 0.43774 0.70794 1.00000
  O5 O 0.72980 0.01261 0.24992 1.00000
  O6 O 0.27020 0.98739 0.75008 1.00000
  O7 O 0.28307 0.01265 0.25006 1.00000
  O8 O 0.71693 0.98735 0.74994 1.00000
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