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Sr9Ca2

Alexandria ALEX

Alex-ID: agm011997507 · Space group: C2/m (#12)

Basic Information

Formula
Sr9Ca2
Alex-ID
agm011997507
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
574.38
ų
Cell a
13.8834
Å
Cell b
13.8834
Å
Cell c
10.2328
Å
α angle
74.72
°
β angle
105.28
°
γ angle
162.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr9Ca2
Sr
9.00 · 81.8%
Ca
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
0.0130
eV/atom
Corrected total energy
-19.0663
eV
Raw total energy
-19.0663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
11.7938
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B9_46_spg44

Decomposition

Ca Sr

Computed at

2024-12-08 04:52:36

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: agm011997507).

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 agm011997507
data_agm011997507
_cell_length_a     13.88341
_cell_length_b     13.88341
_cell_length_c     10.23277
_cell_angle_alpha  74.71814
_cell_angle_beta   105.28186
_cell_angle_gamma  162.41274
_cell_volume       574.37693
_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 0.68034 0.31966 0.45140 1.00000
  Sr2 Sr 0.04343 0.95657 0.36660 1.00000
  Sr3 Sr 0.31966 0.68034 0.54860 1.00000
  Sr4 Sr 0.95657 0.04343 0.63340 1.00000
  Sr5 Sr 0.86445 0.13555 0.91804 1.00000
  Sr6 Sr 0.13555 0.86445 0.08196 1.00000
  Sr7 Sr 0.77550 0.22450 0.18475 1.00000
  Sr8 Sr 0.50000 0.50000 0.00000 1.00000
  Sr9 Sr 0.22450 0.77550 0.81525 1.00000
  Ca1 Ca 0.59020 0.40980 0.72408 1.00000
  Ca2 Ca 0.40980 0.59020 0.27592 1.00000
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