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Sc2Cu4Pt3

Alexandria ALEX

Alex-ID: agm005653570 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Cu4Pt3
Alex-ID
agm005653570
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.90
ų
Cell a
3.9058
Å
Cell b
4.8509
Å
Cell c
8.1728
Å
α angle
74.18
°
β angle
76.18
°
γ angle
66.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Cu4Pt3
Sc
2.00 · 22.2%
Cu
4.00 · 44.4%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.5566
eV/atom
Corrected total energy
-52.5759
eV
Raw total energy
-52.5759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0912
eV
DOS at Fermi level
4.3435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

ScCuPt2 Cu ScPt

Computed at

2023-06-28 03:28:13.761267

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: agm005653570).

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 agm005653570
data_agm005653570
_cell_length_a     3.90575
_cell_length_b     4.85091
_cell_length_c     8.17282
_cell_angle_alpha  74.18040
_cell_angle_beta   76.17555
_cell_angle_gamma  66.26047
_cell_volume       134.89978
_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 0.33324 0.10719 0.22633 1.00000
  Sc2 Sc 0.66676 0.89281 0.77367 1.00000
  Cu1 Cu 0.66787 0.55921 0.10506 1.00000
  Cu2 Cu 0.99784 0.33910 0.66522 1.00000
  Cu3 Cu 0.00216 0.66090 0.33478 1.00000
  Cu4 Cu 0.33213 0.44079 0.89494 1.00000
  Pt1 Pt 0.33670 0.76271 0.56389 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.66330 0.23729 0.43611 1.00000
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