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Sr6Ca2Ac

Alexandria ALEX

Alex-ID: agm005641357 · Space group: C2/m (#12)

Basic Information

Formula
Sr6Ca2Ac
Alex-ID
agm005641357
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
459.14
ų
Cell a
3.9739
Å
Cell b
10.2376
Å
Cell c
11.8626
Å
α angle
78.09
°
β angle
80.36
°
γ angle
78.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Ca2Ac
Sr
6.00 · 66.7%
Ca
2.00 · 22.2%
Ac
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
0.1105
eV/atom
Corrected total energy
-17.2546
eV
Raw total energy
-17.2546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6404
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_669_spg12

Decomposition

Sr Ca Ac

Computed at

2023-07-06 14:18:45.258055

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: agm005641357).

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 agm005641357
data_agm005641357
_cell_length_a     3.97389
_cell_length_b     10.23761
_cell_length_c     11.86263
_cell_angle_alpha  78.08691
_cell_angle_beta   80.35772
_cell_angle_gamma  78.80886
_cell_volume       459.13511
_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 0.77486 0.34128 0.10900 1.00000
  Sr2 Sr 0.22514 0.65872 0.89100 1.00000
  Sr3 Sr 0.38072 0.68559 0.55297 1.00000
  Sr4 Sr 0.04856 0.66209 0.24078 1.00000
  Sr5 Sr 0.95144 0.33791 0.75922 1.00000
  Sr6 Sr 0.61928 0.31441 0.44703 1.00000
  Ca1 Ca 0.33864 0.01497 0.30774 1.00000
  Ca2 Ca 0.66136 0.98503 0.69226 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
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