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Sc6Ga5Ir

Alexandria ALEX

Alex-ID: agm006100416 · Space group: Cmmm (#65)

Basic Information

Formula
Sc6Ga5Ir
Alex-ID
agm006100416
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
222.02
ų
Cell a
4.7273
Å
Cell b
6.6269
Å
Cell c
7.4707
Å
α angle
90.00
°
β angle
71.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Ga5Ir
Sc
6.00 · 50.0%
Ir
1.00 · 8.3%
Ga
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.6715
eV/atom
Corrected total energy
-70.0544
eV
Raw total energy
-70.0544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0577
eV
DOS at Fermi level
4.2222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Sc3Ga2Ir ScGa

Computed at

2023-09-06 00:56:27.356298

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: agm006100416).

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 agm006100416
data_agm006100416
_cell_length_a     4.72734
_cell_length_b     6.62694
_cell_length_c     7.47069
_cell_angle_alpha  90.00002
_cell_angle_beta   71.55519
_cell_angle_gamma  90.00006
_cell_volume       222.01719
_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 0.83675 0.75430 0.32650 1.00000
  Sc2 Sc 0.83675 0.24570 0.32650 1.00000
  Sc3 Sc 0.50000 0.24787 0.00000 1.00000
  Sc4 Sc 0.50000 0.75213 1.00000 1.00000
  Sc5 Sc 0.16325 0.75430 0.67350 1.00000
  Sc6 Sc 0.16325 0.24570 0.67350 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.67042 0.50000 0.65916 1.00000
  Ga2 Ga 0.33383 0.00000 0.33235 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.66617 1.00000 0.66765 1.00000
  Ga5 Ga 0.32958 0.50000 0.34084 1.00000
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