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Sm7PtI12

Alexandria ALEX

Alex-ID: agm005774644 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sm7PtI12
Alex-ID
agm005774644
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
807.46
ų
Cell a
9.9428
Å
Cell b
9.9428
Å
Cell c
9.9428
Å
α angle
107.49
°
β angle
107.49
°
γ angle
107.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7PtI12
Sm
7.00 · 35.0%
Pt
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.3026
eV/atom
Corrected total energy
-83.8060
eV
Raw total energy
-83.8060
eV

Electronic Structure

Indirect band gap
0.0530
eV
Direct band gap
0.1997
eV
DOS at Fermi level
3.6475
Total magnetisation
0.8107
μB

Additional Information

Prototype ID

AB7C12_48_spg148

Decomposition

Sm6PtI10 SmI2

Computed at

2023-07-15 19:25:41.333948

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: agm005774644).

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 agm005774644
data_agm005774644
_cell_length_a     9.94276
_cell_length_b     9.94276
_cell_length_c     9.94276
_cell_angle_alpha  107.48731
_cell_angle_beta   107.48729
_cell_angle_gamma  107.48729
_cell_volume       807.46224
_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 0.96836 0.69247 0.89549 1.00000
  Sm2 Sm 0.30753 0.10451 0.03164 1.00000
  Sm3 Sm 0.10451 0.03164 0.30753 1.00000
  Sm4 Sm 0.50000 0.50000 0.50000 1.00000
  Sm5 Sm 0.89549 0.96836 0.69247 1.00000
  Sm6 Sm 0.69247 0.89549 0.96836 1.00000
  Sm7 Sm 0.03164 0.30753 0.10451 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92529 0.31870 0.77529 1.00000
  I2 I 0.68130 0.22471 0.07471 1.00000
  I3 I 0.47153 0.15782 0.39020 1.00000
  I4 I 0.84218 0.60980 0.52847 1.00000
  I5 I 0.22471 0.07471 0.68130 1.00000
  I6 I 0.60980 0.52847 0.84218 1.00000
  I7 I 0.39020 0.47153 0.15782 1.00000
  I8 I 0.77529 0.92529 0.31870 1.00000
  I9 I 0.15782 0.39020 0.47153 1.00000
  I10 I 0.52847 0.84218 0.60980 1.00000
  I11 I 0.31870 0.77529 0.92529 1.00000
  I12 I 0.07471 0.68130 0.22471 1.00000
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