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Sc6Co2Pt

Alexandria ALEX

Alex-ID: agm005695013 · Space group: Immm (#71)

Basic Information

Formula
Sc6Co2Pt
Alex-ID
agm005695013
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
341.24
ų
Cell a
7.6282
Å
Cell b
7.6282
Å
Cell c
7.6282
Å
α angle
107.21
°
β angle
111.39
°
γ angle
109.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Co2Pt
Sc
12.00 · 66.7%
Co
4.00 · 22.2%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.4978
eV/atom
Corrected total energy
-125.6109
eV
Raw total energy
-125.6109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
21.4501
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Sc5Co2Pt Sc3Co Sc2Pt

Computed at

2023-07-09 08:57:57.073451

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: agm005695013).

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 agm005695013
data_agm005695013
_cell_length_a     7.62822
_cell_length_b     7.62822
_cell_length_c     7.62822
_cell_angle_alpha  107.21491
_cell_angle_beta   111.38797
_cell_angle_gamma  109.83801
_cell_volume       341.24187
_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 0.54597 0.72778 0.81820 1.00000
  Sc2 Sc 0.45403 0.27222 0.18180 1.00000
  Sc3 Sc 0.09042 0.27222 0.81820 1.00000
  Sc4 Sc 0.90958 0.72778 0.18180 1.00000
  Sc5 Sc 0.80526 0.75233 0.55759 1.00000
  Sc6 Sc 0.19474 0.24767 0.44241 1.00000
  Sc7 Sc 0.19474 0.75233 0.94707 1.00000
  Sc8 Sc 0.80526 0.24767 0.05293 1.00000
  Sc9 Sc 0.69543 0.36928 0.67384 1.00000
  Sc10 Sc 0.30457 0.63072 0.32616 1.00000
  Sc11 Sc 0.30457 0.97841 0.67384 1.00000
  Sc12 Sc 0.69543 0.02159 0.32616 1.00000
  Co1 Co 0.50000 0.37863 0.87863 1.00000
  Co2 Co 0.50000 0.62137 0.12138 1.00000
  Co3 Co 0.65591 1.00000 0.65591 1.00000
  Co4 Co 0.34409 0.00000 0.34409 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
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