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CuSiPt

Alexandria ALEX

Alex-ID: agm005694527 · Space group: Pnma (#62)

Basic Information

Formula
CuSiPt
Alex-ID
agm005694527
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
175.46
ų
Cell a
3.9412
Å
Cell b
7.0677
Å
Cell c
6.2990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSiPt
Cu
4.00 · 33.3%
Si
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-0.3502
eV/atom
Corrected total energy
-66.8862
eV
Raw total energy
-66.8862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

SiPt Cu

Computed at

2023-06-19 12:31:35.667900

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: agm005694527).

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 agm005694527
data_agm005694527
_cell_length_a     3.94123
_cell_length_b     7.06773
_cell_length_c     6.29897
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99930
_cell_angle_gamma  90.00000
_cell_volume       175.46133
_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
  Cu1 Cu 0.25000 0.87395 0.55837 1.00000
  Cu2 Cu 0.75000 0.37395 0.94163 1.00000
  Cu3 Cu 0.25000 0.62605 0.05837 1.00000
  Cu4 Cu 0.75000 0.12605 0.44163 1.00000
  Si1 Si 0.75000 0.83252 0.21399 1.00000
  Si2 Si 0.75000 0.66748 0.71399 1.00000
  Si3 Si 0.25000 0.16748 0.78601 1.00000
  Si4 Si 0.25000 0.33252 0.28601 1.00000
  Pt1 Pt 0.75000 0.51739 0.34224 1.00000
  Pt2 Pt 0.75000 0.98261 0.84224 1.00000
  Pt3 Pt 0.25000 0.01739 0.15776 1.00000
  Pt4 Pt 0.25000 0.48261 0.65776 1.00000
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