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Sr5Ca

Alexandria ALEX

Alex-ID: agm010194875 · Space group: Cm (#8)

Basic Information

Formula
Sr5Ca
Alex-ID
agm010194875
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
316.98
ų
Cell a
8.1346
Å
Cell b
8.1346
Å
Cell c
10.0126
Å
α angle
74.72
°
β angle
74.72
°
γ angle
29.82
°

Composition

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

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
0.0172
eV/atom
Corrected total energy
-10.3466
eV
Raw total energy
-10.3466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0383
eV
DOS at Fermi level
6.5948
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5_596_spg8

Decomposition

Ca Sr

Computed at

2024-05-03 15:09:16.466875

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: agm010194875).

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 agm010194875
data_agm010194875
_cell_length_a     8.13462
_cell_length_b     8.13462
_cell_length_c     10.01259
_cell_angle_alpha  74.72075
_cell_angle_beta   74.72075
_cell_angle_gamma  29.81918
_cell_volume       316.97646
_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 0.99706 0.99706 0.99849 1.00000
  Sr2 Sr 0.33343 0.33343 0.33136 1.00000
  Sr3 Sr 0.66905 0.66905 0.67169 1.00000
  Sr4 Sr 0.61346 0.61346 0.27128 1.00000
  Sr5 Sr 0.94275 0.94275 0.61584 1.00000
  Ca1 Ca 0.27759 0.27759 0.94467 1.00000
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