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K2Sr3AcO12

Alexandria ALEX

Alex-ID: agm030590104 · Space group: C2/m (#12)

Basic Information

Formula
K2Sr3AcO12
Alex-ID
agm030590104
Elements
4
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.59
ų
Cell a
6.8117
Å
Cell b
6.8117
Å
Cell c
7.5446
Å
α angle
74.30
°
β angle
74.30
°
γ angle
112.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sr3AcO12
K
2.00 · 11.1%
Sr
3.00 · 16.7%
Ac
1.00 · 5.6%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-2.1286
eV/atom
Corrected total energy
-109.1953
eV
Raw total energy
-100.7678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
14.3194
Total magnetisation
1.0677
μB

Additional Information

Prototype ID

AB2C3D12_532_spg12

Decomposition

KSr2O6 K2O3 KO4 AcO2

Computed at

2024-08-24 23:51:13.235752

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: agm030590104).

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 agm030590104
data_agm030590104
_cell_length_a     6.81172
_cell_length_b     6.81172
_cell_length_c     7.54459
_cell_angle_alpha  74.29793
_cell_angle_beta   74.29793
_cell_angle_gamma  112.14087
_cell_volume       283.58786
_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
  K1 K 0.16770 0.83230 0.50000 1.00000
  K2 K 0.83230 0.16770 0.50000 1.00000
  Sr1 Sr 0.83484 0.16516 0.00000 1.00000
  Sr2 Sr 0.16516 0.83484 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  O1 O 0.21652 0.55218 0.84722 1.00000
  O2 O 0.54765 0.25516 0.30448 1.00000
  O3 O 0.89911 0.89911 0.81647 1.00000
  O4 O 0.88347 0.88347 0.26798 1.00000
  O5 O 0.55218 0.21652 0.84722 1.00000
  O6 O 0.25516 0.54765 0.30448 1.00000
  O7 O 0.78348 0.44782 0.15278 1.00000
  O8 O 0.45235 0.74484 0.69552 1.00000
  O9 O 0.10089 0.10089 0.18353 1.00000
  O10 O 0.11653 0.11653 0.73202 1.00000
  O11 O 0.44782 0.78348 0.15278 1.00000
  O12 O 0.74484 0.45235 0.69552 1.00000
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