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Sr3CuPt3

Alexandria ALEX

Alex-ID: agm045442852 · Space group: Imm2 (#44)

Basic Information

Formula
Sr3CuPt3
Alex-ID
agm045442852
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
178.95
ų
Cell a
9.7498
Å
Cell b
9.7498
Å
Cell c
9.7498
Å
α angle
154.16
°
β angle
153.67
°
γ angle
37.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CuPt3
Sr
3.00 · 42.9%
Cu
1.00 · 14.3%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.6471
eV/atom
Corrected total energy
-32.0225
eV
Raw total energy
-32.0225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_585_spg8

Decomposition

Sr2CuPt2 SrPt

Computed at

2025-05-02 01:40:24

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: agm045442852).

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 agm045442852
data_agm045442852
_cell_length_a     9.74980
_cell_length_b     9.74980
_cell_length_c     9.74980
_cell_angle_alpha  154.15672
_cell_angle_beta   153.66807
_cell_angle_gamma  37.22850
_cell_volume       178.94597
_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 0.18705 0.18705 0.00000 1.00000
  Sr2 Sr 0.81416 0.81416 0.00000 1.00000
  Sr3 Sr 0.49623 0.99623 0.50000 1.00000
  Cu1 Cu 0.06904 0.56904 0.50000 1.00000
  Pt1 Pt 0.35804 0.35804 0.00000 1.00000
  Pt2 Pt 0.63643 0.63643 1.00000 1.00000
  Pt3 Pt 0.93655 0.43655 0.50000 1.00000
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