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SrCdSi

Alexandria ALEX

Alex-ID: agm002242565 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
SrCdSi
Alex-ID
agm002242565
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
227.49
ų
Cell a
4.6742
Å
Cell b
7.4965
Å
Cell c
7.4965
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCdSi
Sr
3.00 · 33.3%
Si
3.00 · 33.3%
Cd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.3223
eV/atom
Corrected total energy
-27.0086
eV
Raw total energy
-27.0086
eV

Electronic Structure

Indirect band gap
0.0131
eV
Direct band gap
0.3108
eV
DOS at Fermi level
0.1600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

SrCdSi

Computed at

2018-07-08 20:57:21

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: agm002242565).

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 agm002242565
data_agm002242565
_cell_length_a     4.67423
_cell_length_b     7.49654
_cell_length_c     7.49654
_cell_angle_alpha  119.99943
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.49174
_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 0.00003 0.58023 1.00000
  Sr2 Sr 0.50000 0.41977 0.41977 1.00000
  Sr3 Sr 0.50000 0.58023 0.00003 1.00000
  Si1 Si 0.50000 0.99999 0.99999 1.00000
  Si2 Si 0.00000 0.33334 0.66665 1.00000
  Si3 Si 0.00000 0.66665 0.33334 1.00000
  Cd1 Cd 0.00000 0.74659 0.74659 1.00000
  Cd2 Cd 0.00000 0.25341 0.99998 1.00000
  Cd3 Cd 0.00000 0.99998 0.25341 1.00000
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