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Sr4CoPt2

Alexandria ALEX

Alex-ID: agm012740971 · Space group: C2/m (#12)

Basic Information

Formula
Sr4CoPt2
Alex-ID
agm012740971
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.83
ų
Cell a
7.5968
Å
Cell b
7.5968
Å
Cell c
9.3735
Å
α angle
52.48
°
β angle
52.48
°
γ angle
31.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CoPt2
Sr
4.00 · 57.1%
Co
1.00 · 14.3%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3250
eV/atom
Formation energy
-0.2445
eV/atom
Corrected total energy
-27.7690
eV
Raw total energy
-27.7690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
7.3499
Total magnetisation
0.8749
μB

Additional Information

Prototype ID

AB2C4_44_spg2

Decomposition

Sr3Pt2 Sr7Pt3 Co

Computed at

2024-07-08 15:37:41.783293

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: agm012740971).

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 agm012740971
data_agm012740971
_cell_length_a     7.59679
_cell_length_b     7.59679
_cell_length_c     9.37354
_cell_angle_alpha  52.48015
_cell_angle_beta   52.48015
_cell_angle_gamma  31.49444
_cell_volume       218.82909
_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 0.93234 0.93234 0.87975 1.00000
  Sr2 Sr 0.06766 0.06766 0.12025 1.00000
  Sr3 Sr 0.68356 0.68356 0.41334 1.00000
  Sr4 Sr 0.31644 0.31644 0.58666 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.61166 0.61166 0.82215 1.00000
  Pt2 Pt 0.38834 0.38834 0.17785 1.00000
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