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Sr7Ca2

Alexandria ALEX

Alex-ID: agm009707221 · Space group: C2/m (#12)

Basic Information

Formula
Sr7Ca2
Alex-ID
agm009707221
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
467.95
ų
Cell a
11.0566
Å
Cell b
11.0566
Å
Cell c
11.4397
Å
α angle
65.24
°
β angle
114.76
°
γ angle
158.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7Ca2
Sr
7.00 · 77.8%
Ca
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-15.6659
eV
Raw total energy
-15.6659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
10.0137
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B7_53_spg162

Decomposition

Ca Sr

Computed at

2025-03-10 16:12:53

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: agm009707221).

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 agm009707221
data_agm009707221
_cell_length_a     11.05659
_cell_length_b     11.05659
_cell_length_c     11.43974
_cell_angle_alpha  65.24017
_cell_angle_beta   114.75983
_cell_angle_gamma  158.28812
_cell_volume       467.95417
_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 0.18249 0.81751 0.33222 1.00000
  Sr2 Sr 0.81751 0.18249 0.66778 1.00000
  Sr3 Sr 0.33412 0.66588 0.00261 1.00000
  Sr4 Sr 0.66588 0.33412 0.99739 1.00000
  Sr5 Sr 0.14229 0.85771 0.65887 1.00000
  Sr6 Sr 0.85771 0.14229 0.34113 1.00000
  Sr7 Sr 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.51784 0.48216 0.33184 1.00000
  Ca2 Ca 0.48216 0.51784 0.66816 1.00000
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