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Sm2Ga2IrPt

Alexandria ALEX

Alex-ID: agm045246770 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Sm2Ga2IrPt
Alex-ID
agm045246770
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
243.20
ų
Cell a
4.4539
Å
Cell b
6.9851
Å
Cell c
7.8173
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ga2IrPt
Sm
4.00 · 33.3%
Ga
4.00 · 33.3%
Ir
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9390
eV/atom
Corrected total energy
-72.1865
eV
Raw total energy
-72.1865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_301_spg26

Decomposition

Sm2Ga2IrPt

Computed at

2025-01-02 10:11:58

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: agm045246770).

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 agm045246770
data_agm045246770
_cell_length_a     4.45390
_cell_length_b     6.98509
_cell_length_c     7.81731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.20369
_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 0.47880 0.94345 1.00000
  Sm2 Sm 0.50000 0.97880 0.05655 1.00000
  Sm3 Sm 0.00000 0.52767 0.56296 1.00000
  Sm4 Sm 0.00000 0.02767 0.43704 1.00000
  Ga1 Ga 0.50000 0.33904 0.31764 1.00000
  Ga2 Ga 0.50000 0.83904 0.68236 1.00000
  Ga3 Ga 0.00000 0.65566 0.17707 1.00000
  Ga4 Ga 0.00000 0.15566 0.82293 1.00000
  Ir1 Ir 0.00000 0.77546 0.85788 1.00000
  Ir2 Ir 0.00000 0.27546 0.14212 1.00000
  Pt1 Pt 0.50000 0.22299 0.64193 1.00000
  Pt2 Pt 0.50000 0.72299 0.35807 1.00000
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