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Sn6IrPt2

Alexandria ALEX

Alex-ID: agm014076545 · Space group: Immm (#71)

Basic Information

Formula
Sn6IrPt2
Alex-ID
agm014076545
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
205.19
ų
Cell a
7.9397
Å
Cell b
7.9397
Å
Cell c
7.9397
Å
α angle
146.35
°
β angle
131.70
°
γ angle
60.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn6IrPt2
Sn
6.00 · 66.7%
Ir
1.00 · 11.1%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.4062
eV/atom
Corrected total energy
-48.7102
eV
Raw total energy
-48.7102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_310_spg2

Decomposition

Sn4IrPt Sn10IrPt4

Computed at

2024-12-04 13:36:52

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: agm014076545).

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 agm014076545
data_agm014076545
_cell_length_a     7.93972
_cell_length_b     7.93972
_cell_length_c     7.93972
_cell_angle_alpha  146.34524
_cell_angle_beta   131.69961
_cell_angle_gamma  60.15752
_cell_volume       205.18966
_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
  Sn1 Sn 0.58382 0.83505 0.74876 1.00000
  Sn2 Sn 0.91371 0.16495 0.74876 1.00000
  Sn3 Sn 0.41618 0.16495 0.25124 1.00000
  Sn4 Sn 0.74594 0.50000 0.24594 1.00000
  Sn5 Sn 0.08629 0.83505 0.25124 1.00000
  Sn6 Sn 0.25406 0.50000 0.75406 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.83332 0.33332 0.50000 1.00000
  Pt2 Pt 0.16668 0.66668 0.50000 1.00000
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