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Sm2Ga8Ir

Alexandria ALEX

Alex-ID: agm003534366 · Space group: P4/mmm (#123)

Basic Information

Formula
Sm2Ga8Ir
Alex-ID
agm003534366
Elements
3
Sites
11
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
214.93
ų
Cell a
4.3588
Å
Cell b
4.3588
Å
Cell c
11.3123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ga8Ir
Sm
2.00 · 18.2%
Ga
8.00 · 72.7%
Ir
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.5461
eV/atom
Corrected total energy
-48.5501
eV
Raw total energy
-48.5501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_15_spg123

Decomposition

SmGa6 Sm4Ga16Ir3 SmGa3

Computed at

2022-03-15 07:36:24.142626

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: agm003534366).

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 agm003534366
data_agm003534366
_cell_length_a     4.35882
_cell_length_b     4.35882
_cell_length_c     11.31234
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.92694
_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 0.00000 0.00000 0.30616 1.00000
  Sm2 Sm 0.00000 0.00000 0.69384 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ga3 Ga 0.50000 0.50000 0.30630 1.00000
  Ga4 Ga 0.50000 0.50000 0.69370 1.00000
  Ga5 Ga 0.00000 0.50000 0.11930 1.00000
  Ga6 Ga 0.50000 0.00000 0.11930 1.00000
  Ga7 Ga 0.00000 0.50000 0.88070 1.00000
  Ga8 Ga 0.50000 0.00000 0.88070 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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