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Sr11Ca3

Alexandria ALEX

Alex-ID: agm012017577 · Space group: P-1 (#2)

Basic Information

Formula
Sr11Ca3
Alex-ID
agm012017577
Elements
2
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
725.26
ų
Cell a
7.2022
Å
Cell b
11.0827
Å
Cell c
11.1159
Å
α angle
110.73
°
β angle
109.58
°
γ angle
102.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr11Ca3
Sr
11.00 · 78.6%
Ca
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-24.3519
eV
Raw total energy
-24.3519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
17.1960
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

A3B11_199_spg2

Decomposition

Ca Sr

Computed at

2025-02-28 11:44:42

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: agm012017577).

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 agm012017577
data_agm012017577
_cell_length_a     7.20219
_cell_length_b     11.08269
_cell_length_c     11.11590
_cell_angle_alpha  110.73091
_cell_angle_beta   109.58468
_cell_angle_gamma  102.14369
_cell_volume       725.26427
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.28395 0.42542 0.28621 1.00000
  Sr3 Sr 0.71605 0.57458 0.71379 1.00000
  Sr4 Sr 0.78921 0.93293 0.28844 1.00000
  Sr5 Sr 0.21079 0.06707 0.71156 1.00000
  Sr6 Sr 0.06916 0.35459 0.57040 1.00000
  Sr7 Sr 0.93084 0.64541 0.42960 1.00000
  Sr8 Sr 0.85081 0.27776 0.85265 1.00000
  Sr9 Sr 0.14919 0.72224 0.14735 1.00000
  Sr10 Sr 0.63551 0.21008 0.14297 1.00000
  Sr11 Sr 0.36449 0.78992 0.85703 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.57390 0.85979 0.57235 1.00000
  Ca3 Ca 0.42610 0.14021 0.42765 1.00000
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