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Sc6AgPt2Au3

Alexandria ALEX

Alex-ID: agm044708934 · Space group: C2/m (#12)

Basic Information

Formula
Sc6AgPt2Au3
Alex-ID
agm044708934
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.06
ų
Cell a
7.5344
Å
Cell b
7.5344
Å
Cell c
8.2644
Å
α angle
56.92
°
β angle
56.92
°
γ angle
36.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6AgPt2Au3
Sc
6.00 · 50.0%
Ag
1.00 · 8.3%
Pt
2.00 · 16.7%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.8635
eV/atom
Corrected total energy
-73.2104
eV
Raw total energy
-73.2104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
9.3098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_529_spg12

Decomposition

Sc6AgPt5 ScAu Sc2Pt ScAg2

Computed at

2024-11-02 23:25:32.342517

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: agm044708934).

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 agm044708934
data_agm044708934
_cell_length_a     7.53442
_cell_length_b     7.53442
_cell_length_c     8.26440
_cell_angle_alpha  56.91657
_cell_angle_beta   56.91657
_cell_angle_gamma  36.83718
_cell_volume       230.06051
_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 0.58471 0.58471 0.75061 1.00000
  Sc2 Sc 0.74957 0.74957 0.23917 1.00000
  Sc3 Sc 0.41529 0.41529 0.24939 1.00000
  Sc4 Sc 0.90715 0.90715 0.75978 1.00000
  Sc5 Sc 0.25043 0.25043 0.76083 1.00000
  Sc6 Sc 0.09285 0.09285 0.24022 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.65684 0.65684 0.00132 1.00000
  Pt2 Pt 0.34316 0.34316 0.99868 1.00000
  Au1 Au 0.84330 0.84330 0.47922 1.00000
  Au2 Au 0.15670 0.15670 0.52078 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
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