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Sr11Ca

Alexandria ALEX

Alex-ID: agm017114731 · Space group: Imm2 (#44)

Basic Information

Formula
Sr11Ca
Alex-ID
agm017114731
Elements
2
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
647.05
ų
Cell a
10.1141
Å
Cell b
10.1141
Å
Cell c
10.1141
Å
α angle
137.63
°
β angle
102.43
°
γ angle
92.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr11Ca
Sr
11.00 · 91.7%
Ca
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
0.0132
eV/atom
Corrected total energy
-20.4282
eV
Raw total energy
-20.4282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
13.0141
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB11_71_spg160

Decomposition

Ca Sr

Computed at

2024-12-16 07:37:21

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: agm017114731).

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 agm017114731
data_agm017114731
_cell_length_a     10.11414
_cell_length_b     10.11414
_cell_length_c     10.11414
_cell_angle_alpha  137.62976
_cell_angle_beta   102.42761
_cell_angle_gamma  92.63589
_cell_volume       647.05182
_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 0.66422 0.83432 0.49854 1.00000
  Sr2 Sr 0.16924 0.33292 0.50216 1.00000
  Sr3 Sr 0.33578 0.83432 0.17010 1.00000
  Sr4 Sr 0.83076 0.33292 0.16369 1.00000
  Sr5 Sr 0.91292 0.74738 0.16533 1.00000
  Sr6 Sr 0.58205 0.74738 0.83445 1.00000
  Sr7 Sr 0.08708 0.25240 0.83445 1.00000
  Sr8 Sr 0.41795 0.25240 0.16533 1.00000
  Sr9 Sr 0.25177 0.75530 0.50354 1.00000
  Sr10 Sr 0.74823 0.25177 0.50354 1.00000
  Sr11 Sr 0.00000 0.83305 0.83305 1.00000
  Ca1 Ca 0.50000 0.33433 0.83433 1.00000
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