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Sm8GaIr3I4

Alexandria ALEX

Alex-ID: agm004734876 · Space group: R-3m (#166)

Basic Information

Formula
Sm8GaIr3I4
Alex-ID
agm004734876
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
492.79
ų
Cell a
8.4447
Å
Cell b
9.3515
Å
Cell c
8.4425
Å
α angle
116.82
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8GaIr3I4
Sm
8.00 · 50.0%
Ga
1.00 · 6.3%
Ir
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.8928
eV/atom
Corrected total energy
-87.8855
eV
Raw total energy
-87.8855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.8569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Sm2IrI Sm7Ir3 SmGa Sm3GaI3

Computed at

2023-02-03 16:26:28.385311

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: agm004734876).

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 agm004734876
data_agm004734876
_cell_length_a     8.44466
_cell_length_b     9.35153
_cell_length_c     8.44245
_cell_angle_alpha  116.81750
_cell_angle_beta   120.00866
_cell_angle_gamma  90.00000
_cell_volume       492.79035
_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 0.23614 0.68597 0.94980 1.00000
  Sm2 Sm 0.23611 0.68596 0.47221 1.00000
  Sm3 Sm 0.27104 0.31299 0.54209 1.00000
  Sm4 Sm 0.71366 0.68597 0.94980 1.00000
  Sm5 Sm 0.28634 0.31403 0.05020 1.00000
  Sm6 Sm 0.72896 0.68701 0.45791 1.00000
  Sm7 Sm 0.76389 0.31404 0.52779 1.00000
  Sm8 Sm 0.76386 0.31403 0.05020 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 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
  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
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