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Sr6CdPt2

Alexandria ALEX

Alex-ID: agm005694877 · Space group: Immm (#71)

Basic Information

Formula
Sr6CdPt2
Alex-ID
agm005694877
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
639.89
ų
Cell a
9.4266
Å
Cell b
9.4266
Å
Cell c
9.4266
Å
α angle
103.92
°
β angle
110.86
°
γ angle
113.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6CdPt2
Sr
12.00 · 66.7%
Cd
2.00 · 11.1%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.4972
eV/atom
Corrected total energy
-55.4231
eV
Raw total energy
-55.4231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
13.4330
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Sr4Pt SrCd Sr7Pt3

Computed at

2023-07-09 15:31:37.277662

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: agm005694877).

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 agm005694877
data_agm005694877
_cell_length_a     9.42658
_cell_length_b     9.42658
_cell_length_c     9.42658
_cell_angle_alpha  103.92456
_cell_angle_beta   110.86453
_cell_angle_gamma  113.77814
_cell_volume       639.88892
_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 0.46435 0.28978 0.17457 1.00000
  Sr2 Sr 0.53565 0.71022 0.82543 1.00000
  Sr3 Sr 0.88480 0.71022 0.17457 1.00000
  Sr4 Sr 0.11520 0.28978 0.82543 1.00000
  Sr5 Sr 0.19842 0.75899 0.95740 1.00000
  Sr6 Sr 0.80158 0.24101 0.04260 1.00000
  Sr7 Sr 0.80158 0.75899 0.56057 1.00000
  Sr8 Sr 0.19842 0.24101 0.43943 1.00000
  Sr9 Sr 0.32308 0.98262 0.65955 1.00000
  Sr10 Sr 0.67692 0.01738 0.34045 1.00000
  Sr11 Sr 0.67692 0.33647 0.65954 1.00000
  Sr12 Sr 0.32308 0.66353 0.34046 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.37276 0.87276 1.00000
  Pt2 Pt 0.50000 0.62724 0.12724 1.00000
  Pt3 Pt 0.30980 1.00000 0.30980 1.00000
  Pt4 Pt 0.69020 0.00000 0.69020 1.00000
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