Navigation

HEAS Data Platform · Materials Science Database

Sr6Ca

Alexandria ALEX

Alex-ID: agm012014158 · Space group: P-1 (#2)

Basic Information

Formula
Sr6Ca
Alex-ID
agm012014158
Elements
2
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
738.40
ų
Cell a
7.2609
Å
Cell b
11.1586
Å
Cell c
11.1529
Å
α angle
110.85
°
β angle
102.36
°
γ angle
109.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Ca
Sr
12.00 · 85.7%
Ca
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-24.0874
eV
Raw total energy
-24.0874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
16.8314
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB6_392_spg2

Decomposition

Ca Sr

Computed at

2025-01-02 06:18:48

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: agm012014158).

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 agm012014158
data_agm012014158
_cell_length_a     7.26092
_cell_length_b     11.15864
_cell_length_c     11.15292
_cell_angle_alpha  110.84577
_cell_angle_beta   102.36091
_cell_angle_gamma  109.31655
_cell_volume       738.39775
_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 0.50000 0.00000 0.50000 1.00000
  Sr2 Sr 0.71786 0.71833 0.57732 1.00000
  Sr3 Sr 0.28214 0.28167 0.42268 1.00000
  Sr4 Sr 0.21462 0.71780 0.06912 1.00000
  Sr5 Sr 0.78538 0.28220 0.93088 1.00000
  Sr6 Sr 0.92687 0.42761 0.63885 1.00000
  Sr7 Sr 0.07313 0.57239 0.36115 1.00000
  Sr8 Sr 0.14738 0.14137 0.71550 1.00000
  Sr9 Sr 0.85262 0.85863 0.28450 1.00000
  Sr10 Sr 0.00000 0.00000 0.00000 1.00000
  Sr11 Sr 0.43339 0.42868 0.14536 1.00000
  Sr12 Sr 0.56661 0.57132 0.85464 1.00000
  Ca1 Ca 0.35995 0.85973 0.79030 1.00000
  Ca2 Ca 0.64005 0.14027 0.20970 1.00000
Get direct link