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SrCa7

Alexandria ALEX

Alex-ID: agm024971596 · Space group: C2/m (#12)

Basic Information

Formula
SrCa7
Alex-ID
agm024971596
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.33
ų
Cell a
6.7826
Å
Cell b
6.7826
Å
Cell c
11.2515
Å
α angle
65.51
°
β angle
114.49
°
γ angle
131.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa7
Sr
1.00 · 12.5%
Ca
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
0.0128
eV/atom
Corrected total energy
-15.6013
eV
Raw total energy
-15.6013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
11.3708
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB7_143_spg166

Decomposition

Ca Sr

Computed at

2025-02-27 02:37:39

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: agm024971596).

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 agm024971596
data_agm024971596
_cell_length_a     6.78260
_cell_length_b     6.78260
_cell_length_c     11.25154
_cell_angle_alpha  65.51152
_cell_angle_beta   114.48848
_cell_angle_gamma  131.08823
_cell_volume       347.32917
_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 0.00000 0.00000 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.24864 0.75136 0.37059 1.00000
  Ca3 Ca 0.74907 0.25093 0.12102 1.00000
  Ca4 Ca 0.75136 0.24864 0.62941 1.00000
  Ca5 Ca 0.25093 0.74907 0.87898 1.00000
  Ca6 Ca 0.50178 0.49822 0.24530 1.00000
  Ca7 Ca 0.49822 0.50178 0.75470 1.00000
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