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Sc3CuPt2

Alexandria ALEX

Alex-ID: agm039617136 · Space group: Immm (#71)

Basic Information

Formula
Sc3CuPt2
Alex-ID
agm039617136
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
213.48
ų
Cell a
8.0511
Å
Cell b
8.0511
Å
Cell c
8.0511
Å
α angle
146.66
°
β angle
131.31
°
γ angle
60.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3CuPt2
Sc
6.00 · 50.0%
Cu
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.9283
eV/atom
Corrected total energy
-81.8009
eV
Raw total energy
-81.8009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
7.4216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_142_spg12

Decomposition

Sc3CuPt2

Computed at

2024-10-26 02:33:44.327996

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: agm039617136).

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 agm039617136
data_agm039617136
_cell_length_a     8.05114
_cell_length_b     8.05114
_cell_length_c     8.05114
_cell_angle_alpha  146.65779
_cell_angle_beta   131.30935
_cell_angle_gamma  60.29550
_cell_volume       213.47953
_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 0.58301 0.83316 0.74985 1.00000
  Sc2 Sc 0.74985 0.50000 0.24985 1.00000
  Sc3 Sc 0.41699 0.16684 0.25015 1.00000
  Sc4 Sc 0.91669 0.16684 0.74985 1.00000
  Sc5 Sc 0.25015 0.50000 0.75015 1.00000
  Sc6 Sc 0.08331 0.83316 0.25015 1.00000
  Cu1 Cu 0.16279 0.66279 0.50000 1.00000
  Cu2 Cu 0.83721 0.33721 0.50000 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.33015 0.33015 0.00000 1.00000
  Pt3 Pt 0.66985 0.66985 0.00000 1.00000
  Pt4 Pt 0.00000 0.00000 0.00000 1.00000
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