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Sc5Cu4Pt

Alexandria ALEX

Alex-ID: agm057588945 · Space group: Cmmm (#65)

Basic Information

Formula
Sc5Cu4Pt
Alex-ID
agm057588945
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.46
ų
Cell a
11.7086
Å
Cell b
11.7086
Å
Cell c
3.3230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Cu4Pt
Sc
5.00 · 50.0%
Cu
4.00 · 40.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.4555
eV/atom
Corrected total energy
-58.9400
eV
Raw total energy
-58.9400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

Sc3Cu2Pt ScCu

Computed at

2024-11-08 21:57:39.421067

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: agm057588945).

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 agm057588945
data_agm057588945
_cell_length_a     11.70862
_cell_length_b     11.70862
_cell_length_c     3.32299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.48232
_cell_volume       174.46296
_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 0.89926 0.10074 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.10074 0.89926 0.50000 1.00000
  Sc4 Sc 0.70029 0.29971 0.50000 1.00000
  Sc5 Sc 0.29971 0.70029 0.50000 1.00000
  Cu1 Cu 0.60079 0.39921 0.00000 1.00000
  Cu2 Cu 0.20073 0.79927 0.00000 1.00000
  Cu3 Cu 0.79927 0.20073 0.00000 1.00000
  Cu4 Cu 0.39921 0.60079 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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