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Sm2Ga13Ir6

Alexandria ALEX

Alex-ID: agm007933136 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm2Ga13Ir6
Alex-ID
agm007933136
Elements
3
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.37
ų
Cell a
8.2267
Å
Cell b
8.2267
Å
Cell c
12.5163
Å
α angle
61.85
°
β angle
61.85
°
γ angle
28.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ga13Ir6
Sm
2.00 · 9.5%
Ga
13.00 · 61.9%
Ir
6.00 · 28.6%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.5780
eV/atom
Corrected total energy
-114.1330
eV
Raw total energy
-114.1330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C13_3_spg12

Decomposition

Sm2Ga5Ir3 Sm2(Ga3Ir)3 Ga5Ir3

Computed at

2024-05-11 07:16:01.792830

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: agm007933136).

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 agm007933136
data_agm007933136
_cell_length_a     8.22667
_cell_length_b     8.22667
_cell_length_c     12.51627
_cell_angle_alpha  61.85011
_cell_angle_beta   61.85011
_cell_angle_gamma  28.70717
_cell_volume       355.37340
_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 0.17557 0.17557 0.23070 1.00000
  Sm2 Sm 0.82443 0.82443 0.76930 1.00000
  Ga1 Ga 0.20140 0.20140 0.95685 1.00000
  Ga2 Ga 0.99506 0.99506 0.17603 1.00000
  Ga3 Ga 0.29179 0.29179 0.38927 1.00000
  Ga4 Ga 0.49143 0.49143 0.67422 1.00000
  Ga5 Ga 0.64762 0.64762 0.42699 1.00000
  Ga6 Ga 0.79860 0.79860 0.04315 1.00000
  Ga7 Ga 0.58917 0.58917 0.89584 1.00000
  Ga8 Ga 0.00494 0.00494 0.82397 1.00000
  Ga9 Ga 0.00000 0.00000 0.50000 1.00000
  Ga10 Ga 0.35238 0.35238 0.57301 1.00000
  Ga11 Ga 0.70821 0.70821 0.61073 1.00000
  Ga12 Ga 0.41083 0.41083 0.10416 1.00000
  Ga13 Ga 0.50857 0.50857 0.32578 1.00000
  Ir1 Ir 0.18117 0.18117 0.76000 1.00000
  Ir2 Ir 0.81883 0.81883 0.24000 1.00000
  Ir3 Ir 0.88698 0.88698 0.42262 1.00000
  Ir4 Ir 0.61128 0.61128 0.08744 1.00000
  Ir5 Ir 0.38872 0.38872 0.91256 1.00000
  Ir6 Ir 0.11302 0.11302 0.57738 1.00000
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