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SmGa2I5

Alexandria ALEX

Alex-ID: agm005897035 · Space group: C2/c (#15)

Basic Information

Formula
SmGa2I5
Alex-ID
agm005897035
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
699.68
ų
Cell a
8.2245
Å
Cell b
11.9881
Å
Cell c
8.9318
Å
α angle
65.73
°
β angle
62.59
°
γ angle
69.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmGa2I5
Sm
2.00 · 12.5%
Ga
4.00 · 25.0%
I
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.8589
eV/atom
Corrected total energy
-50.8080
eV
Raw total energy
-50.8080
eV

Electronic Structure

Indirect band gap
1.9988
eV
Direct band gap
2.1102
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1039_spg15

Decomposition

Ga2I3 SmI3 Ga

Computed at

2023-08-25 08:08:54

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: agm005897035).

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 agm005897035
data_agm005897035
_cell_length_a     8.22447
_cell_length_b     11.98812
_cell_length_c     8.93185
_cell_angle_alpha  65.73069
_cell_angle_beta   62.58697
_cell_angle_gamma  69.93865
_cell_volume       699.68146
_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 0.95123 0.78342 0.31425 1.00000
  Sm2 Sm 0.95110 0.28342 0.81425 1.00000
  Ga1 Ga 0.58521 0.57908 0.29919 1.00000
  Ga2 Ga 0.31579 0.98817 0.33084 1.00000
  Ga3 Ga 0.53653 0.07908 0.79919 1.00000
  Ga4 Ga 0.36519 0.48817 0.83084 1.00000
  I1 I 0.72753 0.32375 0.59191 1.00000
  I2 I 0.97850 0.64240 0.08139 1.00000
  I3 I 0.17443 0.24344 0.03679 1.00000
  I4 I 0.35681 0.82375 0.09191 1.00000
  I5 I 0.29771 0.14240 0.58139 1.00000
  I6 I 0.54534 0.74344 0.53679 1.00000
  I7 I 0.60511 0.42459 0.04745 1.00000
  I8 I 0.92285 0.92459 0.54745 1.00000
  I9 I 0.79697 0.03355 0.06424 1.00000
  I10 I 0.10525 0.53355 0.56424 1.00000
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