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SrCd3Sn

Alexandria ALEX

Alex-ID: agm005807121 · Space group: I4mm (#107)

Basic Information

Formula
SrCd3Sn
Alex-ID
agm005807121
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
138.90
ų
Cell a
4.6688
Å
Cell b
4.6688
Å
Cell c
7.1757
Å
α angle
71.00
°
β angle
71.01
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCd3Sn
Sr
1.00 · 20.0%
Cd
3.00 · 60.0%
Sn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.3174
eV/atom
Corrected total energy
-10.0503
eV
Raw total energy
-10.0503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0567
eV
DOS at Fermi level
1.7590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

SrCd11 Sr3(CdSn)4 SrCdSn

Computed at

2023-07-05 21:13:34.673202

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: agm005807121).

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 agm005807121
data_agm005807121
_cell_length_a     4.66876
_cell_length_b     4.66885
_cell_length_c     7.17566
_cell_angle_alpha  71.00251
_cell_angle_beta   71.01042
_cell_angle_gamma  89.89051
_cell_volume       138.89541
_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 0.40564 0.20921 0.89401 1.00000
  Cd1 Cd 0.65135 0.95592 0.40173 1.00000
  Cd2 Cd 0.15234 0.45455 0.40175 1.00000
  Cd3 Cd 0.78879 0.59259 0.12827 1.00000
  Sn1 Sn 0.00964 0.81291 0.68537 1.00000
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