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Sr5Ca

Alexandria ALEX

Alex-ID: agm024348099 · Space group: C2/m (#12)

Basic Information

Formula
Sr5Ca
Alex-ID
agm024348099
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
631.10
ų
Cell a
20.7470
Å
Cell b
20.7470
Å
Cell c
7.2537
Å
α angle
86.54
°
β angle
93.46
°
γ angle
168.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Ca
Sr
10.00 · 83.3%
Ca
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-20.7357
eV
Raw total energy
-20.7357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
13.4426
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5_1705_spg12

Decomposition

Ca Sr

Computed at

2025-02-04 10:04:49

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: agm024348099).

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 agm024348099
data_agm024348099
_cell_length_a     20.74704
_cell_length_b     20.74704
_cell_length_c     7.25372
_cell_angle_alpha  86.54140
_cell_angle_beta   93.45860
_cell_angle_gamma  168.31688
_cell_volume       631.09576
_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 0.24872 0.75128 0.24509 1.00000
  Sr2 Sr 0.75128 0.24872 0.75491 1.00000
  Sr3 Sr 0.58452 0.41548 0.36098 1.00000
  Sr4 Sr 0.00000 0.00000 0.50000 1.00000
  Sr5 Sr 0.41548 0.58452 0.63902 1.00000
  Sr6 Sr 0.91439 0.08561 0.13529 1.00000
  Sr7 Sr 0.08561 0.91439 0.86471 1.00000
  Sr8 Sr 0.50000 0.50000 0.00000 1.00000
  Sr9 Sr 0.16785 0.83215 0.55747 1.00000
  Sr10 Sr 0.83215 0.16785 0.44253 1.00000
  Ca1 Ca 0.66736 0.33264 0.05584 1.00000
  Ca2 Ca 0.33264 0.66736 0.94416 1.00000
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