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SrCdIn2

Alexandria ALEX

Alex-ID: agm005679207 · Space group: Amm2 (#38)

Basic Information

Formula
SrCdIn2
Alex-ID
agm005679207
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
227.31
ų
Cell a
5.1049
Å
Cell b
6.4237
Å
Cell c
7.5537
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCdIn2
Sr
2.00 · 25.0%
Cd
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.3222
eV/atom
Corrected total energy
-18.8827
eV
Raw total energy
-18.8827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0836
eV
DOS at Fermi level
3.6427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Sr3Cd3In8 SrCd11 SrIn2

Computed at

2023-07-13 14:09:26.115700

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: agm005679207).

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 agm005679207
data_agm005679207
_cell_length_a     5.10488
_cell_length_b     6.42367
_cell_length_c     7.55372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.41259
_cell_volume       227.30803
_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 0.75538 0.51076 0.50000 1.00000
  Sr2 Sr 0.57371 0.14741 0.00000 1.00000
  Cd1 Cd 0.28966 0.57932 0.80441 1.00000
  Cd2 Cd 0.28966 0.57932 0.19559 1.00000
  In1 In 0.04679 0.09358 0.70120 1.00000
  In2 In 0.04679 0.09358 0.29880 1.00000
  In3 In 0.86645 0.73290 0.00000 1.00000
  In4 In 0.46029 0.92058 0.50000 1.00000
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