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Sr17Ca2

Alexandria ALEX

Alex-ID: agm036622184 · Space group: P-1 (#2)

Basic Information

Formula
Sr17Ca2
Alex-ID
agm036622184
Elements
2
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,012.20
ų
Cell a
7.2801
Å
Cell b
11.2187
Å
Cell c
12.6689
Å
α angle
100.62
°
β angle
95.54
°
γ angle
89.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr17Ca2
Sr
17.00 · 89.5%
Ca
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
0.0111
eV/atom
Corrected total energy
-32.5147
eV
Raw total energy
-32.5147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
22.2865
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

A2B17_42_spg2

Decomposition

Ca Sr

Computed at

2024-12-02 23:20:22

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: agm036622184).

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 agm036622184
data_agm036622184
_cell_length_a     7.28010
_cell_length_b     11.21868
_cell_length_c     12.66893
_cell_angle_alpha  100.61619
_cell_angle_beta   95.53721
_cell_angle_gamma  89.55767
_cell_volume       1012.20075
_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 0.26831 0.55192 0.07762 1.00000
  Sr2 Sr 0.15835 0.13039 0.44621 1.00000
  Sr3 Sr 0.00000 0.50000 0.50000 1.00000
  Sr4 Sr 0.84165 0.86961 0.55379 1.00000
  Sr5 Sr 0.73169 0.44808 0.92238 1.00000
  Sr6 Sr 0.94918 0.28926 0.18072 1.00000
  Sr7 Sr 0.11140 0.92132 0.12714 1.00000
  Sr8 Sr 0.63234 0.02624 0.28196 1.00000
  Sr9 Sr 0.20868 0.33861 0.76642 1.00000
  Sr10 Sr 0.68224 0.23621 0.60473 1.00000
  Sr11 Sr 0.52483 0.60670 0.66181 1.00000
  Sr12 Sr 0.47517 0.39330 0.33819 1.00000
  Sr13 Sr 0.79132 0.66139 0.23358 1.00000
  Sr14 Sr 0.31776 0.76379 0.39527 1.00000
  Sr15 Sr 0.88860 0.07868 0.87286 1.00000
  Sr16 Sr 0.36766 0.97376 0.71804 1.00000
  Sr17 Sr 0.05082 0.71074 0.81928 1.00000
  Ca1 Ca 0.57868 0.81853 0.97413 1.00000
  Ca2 Ca 0.42132 0.18147 0.02587 1.00000
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