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AcSc4(AuO4)3

Alexandria ALEX

Alex-ID: agm004709596 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
AcSc4(AuO4)3
Alex-ID
agm004709596
Elements
4
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
252.59
ų
Cell a
6.8973
Å
Cell b
6.8973
Å
Cell c
6.8973
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSc4(AuO4)3
Ac
1.00 · 5.0%
Sc
4.00 · 20.0%
Au
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-2.6702
eV/atom
Corrected total energy
-152.1690
eV
Raw total energy
-143.7415
eV

Electronic Structure

Indirect band gap
1.5802
eV
Direct band gap
1.8154
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_4_spg204

Decomposition

Au2O3 AcAuO3 Sc2O3

Computed at

2022-07-03 15:56:43.427661

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: agm004709596).

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 agm004709596
data_agm004709596
_cell_length_a     6.89731
_cell_length_b     6.89731
_cell_length_c     6.89731
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       252.59105
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.50000 1.00000
  O1 O 0.30244 0.83289 0.13533 1.00000
  O2 O 0.69756 0.16711 0.86467 1.00000
  O3 O 0.69756 0.83289 0.53045 1.00000
  O4 O 0.86467 0.69756 0.16711 1.00000
  O5 O 0.83289 0.13533 0.30244 1.00000
  O6 O 0.16711 0.46955 0.30244 1.00000
  O7 O 0.46955 0.30244 0.16711 1.00000
  O8 O 0.16711 0.86467 0.69756 1.00000
  O9 O 0.30244 0.16711 0.46955 1.00000
  O10 O 0.13533 0.30244 0.83289 1.00000
  O11 O 0.83289 0.53045 0.69756 1.00000
  O12 O 0.53045 0.69756 0.83289 1.00000
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