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Sr6CdIn2

Alexandria ALEX

Alex-ID: agm005698792 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr6CdIn2
Alex-ID
agm005698792
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
349.89
ų
Cell a
6.0004
Å
Cell b
5.9998
Å
Cell c
11.2227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6CdIn2
Sr
6.00 · 66.7%
Cd
1.00 · 11.1%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.2364
eV/atom
Corrected total energy
-18.7276
eV
Raw total energy
-18.7276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
7.2810
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB2C6_925_spg164

Decomposition

Sr3Cd2In Sr28In11 SrCd

Computed at

2023-07-12 22:53:33.024649

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: agm005698792).

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 agm005698792
data_agm005698792
_cell_length_a     6.00043
_cell_length_b     5.99980
_cell_length_c     11.22273
_cell_angle_alpha  89.99965
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00349
_cell_volume       349.89094
_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 0.66666 0.33333 0.94358 1.00000
  Sr2 Sr 0.33333 0.66667 0.05642 1.00000
  Sr3 Sr 0.99980 0.99960 0.20836 1.00000
  Sr4 Sr 0.33312 0.66624 0.41409 1.00000
  Sr5 Sr 0.00020 0.00040 0.79164 1.00000
  Sr6 Sr 0.66688 0.33376 0.58591 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  In1 In 0.33365 0.66731 0.74173 1.00000
  In2 In 0.66635 0.33270 0.25827 1.00000
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