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Sr12Ca6Ac

Alexandria ALEX

Alex-ID: agm006118837 · Space group: R-3m (#166)

Basic Information

Formula
Sr12Ca6Ac
Alex-ID
agm006118837
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
984.65
ų
Cell a
10.2289
Å
Cell b
10.2289
Å
Cell c
10.2289
Å
α angle
102.23
°
β angle
102.23
°
γ angle
102.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr12Ca6Ac
Sr
12.00 · 63.2%
Ca
6.00 · 31.6%
Ac
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
0.1204
eV/atom
Corrected total energy
-34.1068
eV
Raw total energy
-34.1068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
26.0993
Total magnetisation
1.3585
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

Sr Ca Ac

Computed at

2023-08-25 13:53:50.872794

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: agm006118837).

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 agm006118837
data_agm006118837
_cell_length_a     10.22892
_cell_length_b     10.22892
_cell_length_c     10.22892
_cell_angle_alpha  102.22809
_cell_angle_beta   102.22809
_cell_angle_gamma  102.22809
_cell_volume       984.64783
_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 0.58452 0.18877 0.58506 1.00000
  Sr2 Sr 0.18877 0.58506 0.58452 1.00000
  Sr3 Sr 0.58506 0.58452 0.18877 1.00000
  Sr4 Sr 0.41548 0.81123 0.41494 1.00000
  Sr5 Sr 0.81123 0.41494 0.41548 1.00000
  Sr6 Sr 0.41494 0.41548 0.81123 1.00000
  Sr7 Sr 0.26134 0.00031 0.73881 1.00000
  Sr8 Sr 0.26119 0.73866 0.99969 1.00000
  Sr9 Sr 0.99969 0.26119 0.73866 1.00000
  Sr10 Sr 0.73866 0.99969 0.26119 1.00000
  Sr11 Sr 0.73881 0.26134 0.00031 1.00000
  Sr12 Sr 0.00031 0.73881 0.26134 1.00000
  Ca1 Ca 0.16605 0.16669 0.41290 1.00000
  Ca2 Ca 0.83331 0.58710 0.83395 1.00000
  Ca3 Ca 0.58710 0.83395 0.83331 1.00000
  Ca4 Ca 0.83395 0.83331 0.58710 1.00000
  Ca5 Ca 0.16669 0.41290 0.16605 1.00000
  Ca6 Ca 0.41290 0.16605 0.16669 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
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