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Sr3TiCd

Alexandria ALEX

Alex-ID: agm002616460 · Space group: Pm-3m (#221)

Basic Information

Formula
Sr3TiCd
Alex-ID
agm002616460
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
242.79
ų
Cell a
6.2384
Å
Cell b
6.2384
Å
Cell c
6.2384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3TiCd
Sr
3.00 · 60.0%
Ti
1.00 · 20.0%
Cd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.8135
eV/atom
Formation energy
0.6763
eV/atom
Corrected total energy
-10.5054
eV
Raw total energy
-10.5054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8972
Total magnetisation
3.9699
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Sr2Cd Sr Ti

Computed at

2015-12-19 05:14:16

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: agm002616460).

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 agm002616460
data_agm002616460
_cell_length_a     6.23843
_cell_length_b     6.23843
_cell_length_c     6.23843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.78710
_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 0.00000 0.50000 0.00000 1.00000
  Sr2 Sr 0.00000 0.00000 0.50000 1.00000
  Sr3 Sr 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
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