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Sr3Cd2Si3

Alexandria ALEX

Alex-ID: agm005579880 · Space group: Cmcm (#63)

Basic Information

Formula
Sr3Cd2Si3
Alex-ID
agm005579880
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
415.15
ų
Cell a
4.7751
Å
Cell b
6.1044
Å
Cell c
15.4752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cd2Si3
Sr
6.00 · 37.5%
Cd
4.00 · 25.0%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.3478
eV/atom
Corrected total energy
-51.9337
eV
Raw total energy
-51.9337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0546
eV
DOS at Fermi level
1.9299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_130_spg63

Decomposition

SrCdSi SrSi

Computed at

2023-06-06 07:55:37.778531

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: agm005579880).

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 agm005579880
data_agm005579880
_cell_length_a     4.77511
_cell_length_b     6.10437
_cell_length_c     15.47521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.02433
_cell_volume       415.15311
_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 0.90774 0.81549 0.38812 1.00000
  Sr2 Sr 0.09226 0.18451 0.88812 1.00000
  Sr3 Sr 0.90774 0.81549 0.11188 1.00000
  Sr4 Sr 0.09226 0.18451 0.61188 1.00000
  Sr5 Sr 0.62425 0.24849 0.25000 1.00000
  Sr6 Sr 0.37575 0.75151 0.75000 1.00000
  Cd1 Cd 0.79288 0.58575 0.90934 1.00000
  Cd2 Cd 0.20712 0.41425 0.40934 1.00000
  Cd3 Cd 0.79288 0.58575 0.59066 1.00000
  Cd4 Cd 0.20712 0.41425 0.09066 1.00000
  Si1 Si 0.59877 0.19754 0.46591 1.00000
  Si2 Si 0.40123 0.80246 0.96591 1.00000
  Si3 Si 0.59877 0.19754 0.03409 1.00000
  Si4 Si 0.40123 0.80246 0.53409 1.00000
  Si5 Si 0.32306 0.64611 0.25000 1.00000
  Si6 Si 0.67694 0.35389 0.75000 1.00000
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