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Sr5Ca

Alexandria ALEX

Alex-ID: agm010196655 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr5Ca
Alex-ID
agm010196655
Elements
2
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
315.35
ų
Cell a
4.1976
Å
Cell b
4.1976
Å
Cell c
20.6665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Ca
Sr
5.00 · 83.3%
Ca
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-10.3472
eV
Raw total energy
-10.3472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
7.3735
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB5_345_spg187

Decomposition

Ca Sr

Computed at

2024-04-21 10:17:58.506369

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: agm010196655).

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 agm010196655
data_agm010196655
_cell_length_a     4.19756
_cell_length_b     4.19756
_cell_length_c     20.66646
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       315.34850
_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 0.66667 0.33333 0.84034 1.00000
  Sr2 Sr 0.33333 0.66667 0.67005 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Sr4 Sr 0.66667 0.33333 0.32995 1.00000
  Sr5 Sr 0.33333 0.66667 0.15966 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
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