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Sc6CoIr2Au3

Alexandria ALEX

Alex-ID: agm034040775 · Space group: Cmmm (#65)

Basic Information

Formula
Sc6CoIr2Au3
Alex-ID
agm034040775
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
216.89
ų
Cell a
7.3229
Å
Cell b
7.3229
Å
Cell c
6.7468
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6CoIr2Au3
Sc
6.00 · 50.0%
Co
1.00 · 8.3%
Ir
2.00 · 16.7%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.8129
eV/atom
Corrected total energy
-82.4214
eV
Raw total energy
-82.4214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.2155
Total magnetisation
0.9121
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Sc2CoIr Sc4CoIr3 ScAu

Computed at

2024-08-24 23:43:11.940755

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: agm034040775).

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 agm034040775
data_agm034040775
_cell_length_a     7.32290
_cell_length_b     7.32290
_cell_length_c     6.74683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16777
_cell_volume       216.88823
_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 0.66513 0.33487 0.26686 1.00000
  Sc2 Sc 0.33487 0.66513 0.26686 1.00000
  Sc3 Sc 0.33487 0.66513 0.73314 1.00000
  Sc4 Sc 0.00000 0.00000 0.26799 1.00000
  Sc5 Sc 0.00000 0.00000 0.73201 1.00000
  Sc6 Sc 0.66513 0.33487 0.73314 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.16563 0.83437 0.50000 1.00000
  Ir2 Ir 0.83437 0.16563 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.16798 0.83202 0.00000 1.00000
  Au3 Au 0.83202 0.16798 0.00000 1.00000
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