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Sc6Ga3IrPt2

Alexandria ALEX

Alex-ID: agm043086774 · Space group: C2/m (#12)

Basic Information

Formula
Sc6Ga3IrPt2
Alex-ID
agm043086774
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.13
ų
Cell a
7.4795
Å
Cell b
7.4795
Å
Cell c
8.0537
Å
α angle
56.17
°
β angle
123.83
°
γ angle
143.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Ga3IrPt2
Sc
6.00 · 50.0%
Ga
3.00 · 25.0%
Ir
1.00 · 8.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.8888
eV/atom
Corrected total energy
-78.7799
eV
Raw total energy
-78.7799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
5.9444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_436_spg12

Decomposition

Sc3GaPt2 Sc11Ga9Pt4 Sc3GaIr2 Sc3Ga2

Computed at

2025-03-07 12:12:29

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: agm043086774).

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 agm043086774
data_agm043086774
_cell_length_a     7.47951
_cell_length_b     7.47951
_cell_length_c     8.05366
_cell_angle_alpha  56.17097
_cell_angle_beta   123.82903
_cell_angle_gamma  143.07873
_cell_volume       219.13132
_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
  Sc1 Sc 0.41885 0.58115 0.25919 1.00000
  Sc2 Sc 0.24629 0.75371 0.74224 1.00000
  Sc3 Sc 0.58115 0.41885 0.74081 1.00000
  Sc4 Sc 0.08578 0.91422 0.25916 1.00000
  Sc5 Sc 0.75371 0.24629 0.25776 1.00000
  Sc6 Sc 0.91422 0.08578 0.74084 1.00000
  Ga1 Ga 0.16441 0.83559 0.99572 1.00000
  Ga2 Ga 0.83559 0.16441 0.00428 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33651 0.66349 0.50506 1.00000
  Pt2 Pt 0.66349 0.33651 0.49494 1.00000
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