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Sc5PtAu4

Alexandria ALEX

Alex-ID: agm061633944 · Space group: C2/m (#12)

Basic Information

Formula
Sc5PtAu4
Alex-ID
agm061633944
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.92
ų
Cell a
7.5682
Å
Cell b
7.5682
Å
Cell c
5.8657
Å
α angle
74.98
°
β angle
105.02
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5PtAu4
Sc
5.00 · 50.0%
Pt
1.00 · 10.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.8822
eV/atom
Corrected total energy
-59.6768
eV
Raw total energy
-59.6768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_70_spg2

Decomposition

Sc6Pt5Au ScAu

Computed at

2024-11-29 15:34:32.105392

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: agm061633944).

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 agm061633944
data_agm061633944
_cell_length_a     7.56821
_cell_length_b     7.56821
_cell_length_c     5.86575
_cell_angle_alpha  74.98114
_cell_angle_beta   105.01886
_cell_angle_gamma  143.13015
_cell_volume       193.92007
_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 0.19550 0.80450 0.78929 1.00000
  Sc2 Sc 0.40437 0.59563 0.59612 1.00000
  Sc3 Sc 0.59563 0.40437 0.40388 1.00000
  Sc4 Sc 0.80450 0.19550 0.21071 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.20245 0.79755 0.29397 1.00000
  Au2 Au 0.39649 0.60351 0.08134 1.00000
  Au3 Au 0.60351 0.39649 0.91866 1.00000
  Au4 Au 0.79755 0.20245 0.70603 1.00000
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