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Sr(CaCd)3

Alexandria ALEX

Alex-ID: agm047488258 · Space group: R-3m (#166)

Basic Information

Formula
Sr(CaCd)3
Alex-ID
agm047488258
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
236.14
ų
Cell a
6.7879
Å
Cell b
6.7879
Å
Cell c
6.7879
Å
α angle
109.98
°
β angle
109.98
°
γ angle
109.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(CaCd)3
Sr
1.00 · 14.3%
Ca
3.00 · 42.9%
Cd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-0.2127
eV/atom
Corrected total energy
-11.9550
eV
Raw total energy
-11.9550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0436
eV
DOS at Fermi level
8.5868
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_286_spg166

Decomposition

Ca5Cd3 Sr2Cd CaCd

Computed at

2025-02-27 02:25:42

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: agm047488258).

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 agm047488258
data_agm047488258
_cell_length_a     6.78789
_cell_length_b     6.78789
_cell_length_c     6.78789
_cell_angle_alpha  109.97748
_cell_angle_beta   109.97748
_cell_angle_gamma  109.97748
_cell_volume       236.13858
_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 0.50000 0.50000 1.00000
  Ca1 Ca 0.00000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.50000 0.50000 1.00000
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