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Sr4Ca7

Alexandria ALEX

Alex-ID: agm009207296 · Space group: C2/m (#12)

Basic Information

Formula
Sr4Ca7
Alex-ID
agm009207296
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
509.14
ų
Cell a
6.9978
Å
Cell b
6.9978
Å
Cell c
18.7264
Å
α angle
89.29
°
β angle
89.29
°
γ angle
33.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ca7
Sr
4.00 · 36.4%
Ca
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-20.5907
eV
Raw total energy
-20.5907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
13.4909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_298_spg12

Decomposition

Ca Sr

Computed at

2024-05-09 11:51:39.756133

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: agm009207296).

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 agm009207296
data_agm009207296
_cell_length_a     6.99781
_cell_length_b     6.99781
_cell_length_c     18.72645
_cell_angle_alpha  89.28637
_cell_angle_beta   89.28637
_cell_angle_gamma  33.72824
_cell_volume       509.13745
_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 0.27154 0.27154 0.09516 1.00000
  Sr2 Sr 0.72846 0.72846 0.90484 1.00000
  Sr3 Sr 0.90875 0.90875 0.63669 1.00000
  Sr4 Sr 0.09125 0.09125 0.36331 1.00000
  Ca1 Ca 0.82155 0.82155 0.27558 1.00000
  Ca2 Ca 0.17845 0.17845 0.72442 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.54095 0.54095 0.18112 1.00000
  Ca5 Ca 0.63913 0.63913 0.54575 1.00000
  Ca6 Ca 0.36087 0.36087 0.45425 1.00000
  Ca7 Ca 0.45905 0.45905 0.81888 1.00000
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