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Sm6Ir2PtI3

Alexandria ALEX

Alex-ID: agm033297938 · Space group: C2/m (#12)

Basic Information

Formula
Sm6Ir2PtI3
Alex-ID
agm033297938
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.97
ų
Cell a
10.2629
Å
Cell b
10.2629
Å
Cell c
9.3722
Å
α angle
68.72
°
β angle
111.28
°
γ angle
156.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Ir2PtI3
Sm
6.00 · 50.0%
Ir
2.00 · 16.7%
Pt
1.00 · 8.3%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.0258
eV/atom
Corrected total energy
-69.1106
eV
Raw total energy
-69.1106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sm6Ir2PtI3

Computed at

2025-01-04 09:30:57

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: agm033297938).

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 agm033297938
data_agm033297938
_cell_length_a     10.26290
_cell_length_b     10.26290
_cell_length_c     9.37220
_cell_angle_alpha  68.71713
_cell_angle_beta   111.28287
_cell_angle_gamma  156.40379
_cell_volume       366.97367
_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
  Sm1 Sm 0.65553 0.34447 0.62634 1.00000
  Sm2 Sm 0.31820 0.68180 0.95426 1.00000
  Sm3 Sm 0.34447 0.65553 0.37366 1.00000
  Sm4 Sm 0.98273 0.01727 0.28191 1.00000
  Sm5 Sm 0.01727 0.98273 0.71809 1.00000
  Sm6 Sm 0.68180 0.31820 0.04574 1.00000
  Ir1 Ir 0.16666 0.83334 0.83326 1.00000
  Ir2 Ir 0.83334 0.16666 0.16674 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.16596 0.83404 0.33459 1.00000
  I3 I 0.83404 0.16596 0.66541 1.00000
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