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Sc3CoSn3Pt2

Alexandria ALEX

Alex-ID: agm034847804 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Sc3CoSn3Pt2
Alex-ID
agm034847804
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
169.10
ų
Cell a
7.4884
Å
Cell b
7.4884
Å
Cell c
3.4822
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3CoSn3Pt2
Sc
3.00 · 33.3%
Co
1.00 · 11.1%
Sn
3.00 · 33.3%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8933
eV/atom
Corrected total energy
-58.2302
eV
Raw total energy
-58.2302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0499
eV
DOS at Fermi level
5.2799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

Sc3CoSn3Pt2

Computed at

2024-09-13 12:37:44.813614

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: agm034847804).

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 agm034847804
data_agm034847804
_cell_length_a     7.48836
_cell_length_b     7.48836
_cell_length_c     3.48215
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       169.10317
_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 0.60510 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.60510 0.00000 1.00000
  Sc3 Sc 0.39490 0.39490 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.73891 0.73891 0.50000 1.00000
  Sn2 Sn 0.00000 0.26109 0.50000 1.00000
  Sn3 Sn 0.26109 0.00000 0.50000 1.00000
  Pt1 Pt 0.66667 0.33333 0.50000 1.00000
  Pt2 Pt 0.33333 0.66667 0.50000 1.00000
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