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Sr6Cd2In

Alexandria ALEX

Alex-ID: agm005698786 · Space group: Immm (#71)

Basic Information

Formula
Sr6Cd2In
Alex-ID
agm005698786
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
733.39
ų
Cell a
9.8462
Å
Cell b
9.8462
Å
Cell c
9.8462
Å
α angle
106.82
°
β angle
109.78
°
γ angle
111.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Cd2In
Sr
12.00 · 66.7%
Cd
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.2305
eV/atom
Corrected total energy
-33.6567
eV
Raw total energy
-33.6567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
20.2146
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Sr3Cd2 Sr2Cd Sr28In11

Computed at

2023-07-09 15:29:24.485273

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: agm005698786).

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 agm005698786
data_agm005698786
_cell_length_a     9.84617
_cell_length_b     9.84617
_cell_length_c     9.84617
_cell_angle_alpha  106.81689
_cell_angle_beta   109.78050
_cell_angle_gamma  111.85557
_cell_volume       733.39013
_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 0.55311 0.73038 0.82273 1.00000
  Sr2 Sr 0.44689 0.26962 0.17727 1.00000
  Sr3 Sr 0.09236 0.26962 0.82273 1.00000
  Sr4 Sr 0.90764 0.73038 0.17727 1.00000
  Sr5 Sr 0.80879 0.75018 0.55897 1.00000
  Sr6 Sr 0.19121 0.24982 0.44103 1.00000
  Sr7 Sr 0.19121 0.75018 0.94139 1.00000
  Sr8 Sr 0.80879 0.24982 0.05861 1.00000
  Sr9 Sr 0.71126 0.37880 0.66754 1.00000
  Sr10 Sr 0.28874 0.62120 0.33246 1.00000
  Sr11 Sr 0.28874 0.95628 0.66754 1.00000
  Sr12 Sr 0.71126 0.04372 0.33246 1.00000
  Cd1 Cd 0.50000 0.37352 0.87352 1.00000
  Cd2 Cd 0.50000 0.62648 0.12648 1.00000
  Cd3 Cd 0.65220 0.00000 0.65220 1.00000
  Cd4 Cd 0.34780 1.00000 0.34780 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
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