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Sm2TiGa3Ir4

Alexandria ALEX

Alex-ID: agm004514031 · Space group: P-4m2 (#115)

Basic Information

Formula
Sm2TiGa3Ir4
Alex-ID
agm004514031
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
188.04
ų
Cell a
4.1793
Å
Cell b
4.1793
Å
Cell c
10.7658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2TiGa3Ir4
Sm
2.00 · 20.0%
Ti
1.00 · 10.0%
Ga
3.00 · 30.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.7367
eV/atom
Corrected total energy
-69.2413
eV
Raw total energy
-69.2413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

TiGaIr2 SmGaIr

Computed at

2022-06-21 22:21:45.059636

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: agm004514031).

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 agm004514031
data_agm004514031
_cell_length_a     4.17929
_cell_length_b     4.17929
_cell_length_c     10.76580
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.04018
_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 0.50000 0.00000 0.23280 1.00000
  Sm2 Sm 0.00000 0.50000 0.76720 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.87265 1.00000
  Ga3 Ga 0.00000 0.50000 0.12735 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.63883 1.00000
  Ir4 Ir 0.00000 0.50000 0.36117 1.00000
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