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Sr6Cd2In

Alexandria ALEX

Alex-ID: agm015200846 · Space group: Fmmm (#69)

Basic Information

Formula
Sr6Cd2In
Alex-ID
agm015200846
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
363.85
ų
Cell a
11.2887
Å
Cell b
9.1944
Å
Cell c
7.7355
Å
α angle
83.16
°
β angle
53.97
°
γ angle
42.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Cd2In
Sr
6.00 · 66.7%
Cd
2.00 · 22.2%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.2518
eV/atom
Corrected total energy
-17.0199
eV
Raw total energy
-17.0199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_5032_spg5

Decomposition

Sr3Cd2 Sr2Cd Sr28In11

Computed at

2025-01-16 05:57:36

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: agm015200846).

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 agm015200846
data_agm015200846
_cell_length_a     11.28871
_cell_length_b     9.19443
_cell_length_c     7.73548
_cell_angle_alpha  83.16036
_cell_angle_beta   53.96758
_cell_angle_gamma  42.87206
_cell_volume       363.84685
_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 0.53018 0.80328 0.19672 1.00000
  Sr2 Sr 0.19672 0.46982 0.53018 1.00000
  Sr3 Sr 0.80328 0.53018 0.46982 1.00000
  Sr4 Sr 0.13731 0.86269 0.13731 1.00000
  Sr5 Sr 0.86269 0.13731 0.86269 1.00000
  Sr6 Sr 0.46982 0.19672 0.80328 1.00000
  Cd1 Cd 0.16542 0.16542 0.83458 1.00000
  Cd2 Cd 0.83458 0.83458 0.16542 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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