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Sc6Ir5Au

Alexandria ALEX

Alex-ID: agm006105232 · Space group: Cmmm (#65)

Basic Information

Formula
Sc6Ir5Au
Alex-ID
agm006105232
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
207.55
ų
Cell a
4.5116
Å
Cell b
6.8021
Å
Cell c
7.1294
Å
α angle
90.00
°
β angle
71.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Ir5Au
Sc
6.00 · 50.0%
Ir
5.00 · 41.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.9636
eV/atom
Corrected total energy
-97.1344
eV
Raw total energy
-97.1344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
4.4362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Sc5Ir4Au ScIr

Computed at

2023-09-06 02:33:56.274333

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: agm006105232).

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 agm006105232
data_agm006105232
_cell_length_a     4.51159
_cell_length_b     6.80210
_cell_length_c     7.12943
_cell_angle_alpha  90.00001
_cell_angle_beta   71.55430
_cell_angle_gamma  90.00002
_cell_volume       207.54942
_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 0.83006 0.74738 0.33987 1.00000
  Sc2 Sc 0.83007 0.25262 0.33987 1.00000
  Sc3 Sc 0.50000 0.25920 0.00000 1.00000
  Sc4 Sc 0.50000 0.74080 1.00000 1.00000
  Sc5 Sc 0.16993 0.74738 0.66013 1.00000
  Sc6 Sc 0.16994 0.25262 0.66013 1.00000
  Ir1 Ir 0.66647 0.50000 0.66706 1.00000
  Ir2 Ir 0.33373 0.00000 0.33255 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ir4 Ir 0.66627 1.00000 0.66745 1.00000
  Ir5 Ir 0.33353 0.50000 0.33294 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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