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Sr6CdIr2

Alexandria ALEX

Alex-ID: agm005698471 · Space group: Immm (#71)

Basic Information

Formula
Sr6CdIr2
Alex-ID
agm005698471
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
625.81
ų
Cell a
9.3506
Å
Cell b
9.3506
Å
Cell c
9.3506
Å
α angle
104.55
°
β angle
111.30
°
γ angle
112.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6CdIr2
Sr
12.00 · 66.7%
Cd
2.00 · 11.1%
Ir
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.1844
eV/atom
Corrected total energy
-60.8848
eV
Raw total energy
-60.8848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
13.8716
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

SrCd Sr4Ir SrIr

Computed at

2023-07-09 15:32:16.151695

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: agm005698471).

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 agm005698471
data_agm005698471
_cell_length_a     9.35057
_cell_length_b     9.35057
_cell_length_c     9.35057
_cell_angle_alpha  104.55160
_cell_angle_beta   111.30091
_cell_angle_gamma  112.67368
_cell_volume       625.81153
_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 0.47248 0.29116 0.18132 1.00000
  Sr2 Sr 0.52752 0.70884 0.81868 1.00000
  Sr3 Sr 0.89016 0.70884 0.18132 1.00000
  Sr4 Sr 0.10984 0.29116 0.81868 1.00000
  Sr5 Sr 0.21478 0.77208 0.98686 1.00000
  Sr6 Sr 0.78522 0.22792 0.01314 1.00000
  Sr7 Sr 0.78522 0.77208 0.55729 1.00000
  Sr8 Sr 0.21478 0.22792 0.44271 1.00000
  Sr9 Sr 0.31078 0.98555 0.67477 1.00000
  Sr10 Sr 0.68922 0.01445 0.32523 1.00000
  Sr11 Sr 0.68922 0.36398 0.67477 1.00000
  Sr12 Sr 0.31078 0.63602 0.32523 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.38661 0.88661 1.00000
  Ir2 Ir 0.50000 0.61339 0.11339 1.00000
  Ir3 Ir 0.37322 0.00000 0.37322 1.00000
  Ir4 Ir 0.62678 1.00000 0.62678 1.00000
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