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SrCa13

Alexandria ALEX

Alex-ID: agm014038009 · Space group: P-1 (#2)

Basic Information

Formula
SrCa13
Alex-ID
agm014038009
Elements
2
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
599.16
ų
Cell a
7.8905
Å
Cell b
8.6861
Å
Cell c
9.6406
Å
α angle
110.87
°
β angle
89.96
°
γ angle
103.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa13
Sr
1.00 · 7.1%
Ca
13.00 · 92.9%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
0.0068
eV/atom
Corrected total energy
-27.6207
eV
Raw total energy
-27.6207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
19.0892
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB13_13_spg2

Decomposition

Ca Sr

Computed at

2025-02-26 18:05:40

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: agm014038009).

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 agm014038009
data_agm014038009
_cell_length_a     7.89046
_cell_length_b     8.68613
_cell_length_c     9.64059
_cell_angle_alpha  110.87110
_cell_angle_beta   89.95934
_cell_angle_gamma  103.04050
_cell_volume       599.15656
_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 0.50000 0.50000 1.00000
  Ca1 Ca 0.57119 0.78578 0.92574 1.00000
  Ca2 Ca 0.07248 0.78880 0.93161 1.00000
  Ca3 Ca 0.14360 0.06579 0.35654 1.00000
  Ca4 Ca 0.85640 0.93421 0.64346 1.00000
  Ca5 Ca 0.42881 0.21422 0.07426 1.00000
  Ca6 Ca 0.92752 0.21120 0.06839 1.00000
  Ca7 Ca 0.63962 0.06677 0.35475 1.00000
  Ca8 Ca 0.21653 0.35646 0.78919 1.00000
  Ca9 Ca 0.78347 0.64354 0.21081 1.00000
  Ca10 Ca 0.71174 0.35715 0.78938 1.00000
  Ca11 Ca 0.28826 0.64285 0.21062 1.00000
  Ca12 Ca 0.36038 0.93323 0.64525 1.00000
  Ca13 Ca 0.50000 0.50000 0.50000 1.00000
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