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Sr8Ca3

Alexandria ALEX

Alex-ID: agm012497984 · Space group: C2/m (#12)

Basic Information

Formula
Sr8Ca3
Alex-ID
agm012497984
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
561.52
ų
Cell a
7.2265
Å
Cell b
7.2265
Å
Cell c
14.9660
Å
α angle
76.38
°
β angle
103.62
°
γ angle
131.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Ca3
Sr
8.00 · 72.7%
Ca
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-19.3337
eV
Raw total energy
-19.3337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
13.6487
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A3B8_85_spg12

Decomposition

Ca Sr

Computed at

2025-03-14 10:53:15

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: agm012497984).

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 agm012497984
data_agm012497984
_cell_length_a     7.22649
_cell_length_b     7.22649
_cell_length_c     14.96600
_cell_angle_alpha  76.37988
_cell_angle_beta   103.62012
_cell_angle_gamma  131.96075
_cell_volume       561.52292
_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 0.54311 0.45689 0.32056 1.00000
  Sr2 Sr 0.90868 0.09132 0.86070 1.00000
  Sr3 Sr 0.36144 0.63856 0.04684 1.00000
  Sr4 Sr 0.63856 0.36144 0.95316 1.00000
  Sr5 Sr 0.09132 0.90868 0.13930 1.00000
  Sr6 Sr 0.45689 0.54311 0.67944 1.00000
  Sr7 Sr 0.27485 0.72515 0.40904 1.00000
  Sr8 Sr 0.72515 0.27485 0.59096 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.81906 0.18094 0.23094 1.00000
  Ca3 Ca 0.18094 0.81906 0.76906 1.00000
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