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Sr3CuPt

Alexandria ALEX

Alex-ID: agm005919554 · Space group: P2_1/m (#11)

Basic Information

Formula
Sr3CuPt
Alex-ID
agm005919554
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
332.72
ų
Cell a
4.2186
Å
Cell b
7.3656
Å
Cell c
11.0115
Å
α angle
76.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CuPt
Sr
6.00 · 60.0%
Cu
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.3800
eV/atom
Corrected total energy
-34.4325
eV
Raw total energy
-34.4325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7643_spg11

Decomposition

SrCu Sr7Pt3 Cu

Computed at

2023-07-03 20:02:04.854498

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: agm005919554).

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 agm005919554
data_agm005919554
_cell_length_a     4.21858
_cell_length_b     7.36559
_cell_length_c     11.01149
_cell_angle_alpha  76.51621
_cell_angle_beta   90.00020
_cell_angle_gamma  90.00023
_cell_volume       332.72136
_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 0.25000 0.77847 0.56560 1.00000
  Sr2 Sr 0.25000 0.23945 0.74538 1.00000
  Sr3 Sr 0.25000 0.74270 0.92943 1.00000
  Sr4 Sr 0.75000 0.22153 0.43440 1.00000
  Sr5 Sr 0.75000 0.25730 0.07057 1.00000
  Sr6 Sr 0.75000 0.76055 0.25462 1.00000
  Cu1 Cu 0.75000 0.56808 0.77881 1.00000
  Cu2 Cu 0.25000 0.43192 0.22119 1.00000
  Pt1 Pt 0.25000 0.06794 0.28134 1.00000
  Pt2 Pt 0.75000 0.93206 0.71866 1.00000
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