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Sr3Ca8

Alexandria ALEX

Alex-ID: agm007809422 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Ca8
Alex-ID
agm007809422
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
497.99
ų
Cell a
8.9574
Å
Cell b
8.9574
Å
Cell c
16.5968
Å
α angle
60.58
°
β angle
60.58
°
γ angle
25.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ca8
Sr
3.00 · 27.3%
Ca
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
0.0150
eV/atom
Corrected total energy
-20.9197
eV
Raw total energy
-20.9197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
13.7290
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A3B8_97_spg12

Decomposition

Ca Sr

Computed at

2024-05-11 00:19:11.921768

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: agm007809422).

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 agm007809422
data_agm007809422
_cell_length_a     8.95737
_cell_length_b     8.95737
_cell_length_c     16.59676
_cell_angle_alpha  60.57965
_cell_angle_beta   60.57965
_cell_angle_gamma  25.65328
_cell_volume       497.99378
_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 0.00000 0.00000 1.00000
  Sr2 Sr 0.09320 0.09320 0.36361 1.00000
  Sr3 Sr 0.90680 0.90680 0.63639 1.00000
  Ca1 Ca 0.26939 0.26939 0.09100 1.00000
  Ca2 Ca 0.73061 0.73061 0.90900 1.00000
  Ca3 Ca 0.45365 0.45365 0.81835 1.00000
  Ca4 Ca 0.54635 0.54635 0.18165 1.00000
  Ca5 Ca 0.17779 0.17779 0.72953 1.00000
  Ca6 Ca 0.82221 0.82221 0.27047 1.00000
  Ca7 Ca 0.35942 0.35942 0.45108 1.00000
  Ca8 Ca 0.64058 0.64058 0.54892 1.00000
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