Navigation

HEAS Data Platform · Materials Science Database

Sr3CuPt3

Alexandria ALEX

Alex-ID: agm048577321 · Space group: Cmcm (#63)

Basic Information

Formula
Sr3CuPt3
Alex-ID
agm048577321
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
344.75
ų
Cell a
5.8794
Å
Cell b
5.8794
Å
Cell c
14.2525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CuPt3
Sr
6.00 · 42.9%
Cu
2.00 · 14.3%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.6795
eV/atom
Corrected total energy
-64.4976
eV
Raw total energy
-64.4976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_63_spg63

Decomposition

Sr2CuPt2 SrPt

Computed at

2024-11-09 17:43:40.919041

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: agm048577321).

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 agm048577321
data_agm048577321
_cell_length_a     5.87938
_cell_length_b     5.87938
_cell_length_c     14.25248
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.59143
_cell_volume       344.75393
_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
  Sr1 Sr 0.77951 0.22049 0.89699 1.00000
  Sr2 Sr 0.22049 0.77951 0.10301 1.00000
  Sr3 Sr 0.77951 0.22049 0.60301 1.00000
  Sr4 Sr 0.22049 0.77951 0.39699 1.00000
  Sr5 Sr 0.49572 0.50428 0.75000 1.00000
  Sr6 Sr 0.50428 0.49572 0.25000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.06975 0.93025 0.91741 1.00000
  Pt2 Pt 0.93025 0.06975 0.08259 1.00000
  Pt3 Pt 0.06975 0.93025 0.58259 1.00000
  Pt4 Pt 0.93025 0.06975 0.41741 1.00000
  Pt5 Pt 0.19463 0.80537 0.75000 1.00000
  Pt6 Pt 0.80537 0.19463 0.25000 1.00000
Get direct link