Navigation

HEAS Data Platform · Materials Science Database

Sm8Ir3PtI4

Alexandria ALEX

Alex-ID: agm004716366 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm8Ir3PtI4
Alex-ID
agm004716366
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
488.31
ų
Cell a
8.3941
Å
Cell b
9.3576
Å
Cell c
8.3882
Å
α angle
116.59
°
β angle
120.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Ir3PtI4
Sm
8.00 · 50.0%
Ir
3.00 · 18.8%
Pt
1.00 · 6.3%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0137
eV/atom
Corrected total energy
-92.8790
eV
Raw total energy
-92.8790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Sm8Ir3PtI4

Computed at

2023-02-04 04:08:23.551265

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: agm004716366).

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 agm004716366
data_agm004716366
_cell_length_a     8.39409
_cell_length_b     9.35762
_cell_length_c     8.38824
_cell_angle_alpha  116.59328
_cell_angle_beta   120.02307
_cell_angle_gamma  90.00000
_cell_volume       488.31269
_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 0.23106 0.68305 0.95214 1.00000
  Sm2 Sm 0.23104 0.68301 0.46209 1.00000
  Sm3 Sm 0.27220 0.31668 0.54439 1.00000
  Sm4 Sm 0.72108 0.68305 0.95214 1.00000
  Sm5 Sm 0.27892 0.31695 0.04786 1.00000
  Sm6 Sm 0.72780 0.68332 0.45561 1.00000
  Sm7 Sm 0.76896 0.31699 0.53791 1.00000
  Sm8 Sm 0.76894 0.31695 0.04786 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
Get direct link