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ScSnPt6

Alexandria ALEX

Alex-ID: agm069513636 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
ScSnPt6
Alex-ID
agm069513636
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
524.59
ų
Cell a
6.9891
Å
Cell b
6.9891
Å
Cell c
11.3902
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSnPt6
Sc
4.00 · 12.5%
Sn
4.00 · 12.5%
Pt
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.6973
eV/atom
Corrected total energy
-209.7629
eV
Raw total energy
-209.7629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.2552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

ScSnPt6

Computed at

2024-12-04 11:13:09

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: agm069513636).

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 agm069513636
data_agm069513636
_cell_length_a     6.98912
_cell_length_b     6.98912
_cell_length_c     11.39024
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.46465
_cell_volume       524.58984
_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 0.24768 0.75232 0.50000 1.00000
  Sc2 Sc 0.75232 0.24768 0.50000 1.00000
  Sc3 Sc 0.00000 0.00000 0.25299 1.00000
  Sc4 Sc 0.00000 0.00000 0.74701 1.00000
  Sn1 Sn 0.24841 0.75159 0.00000 1.00000
  Sn2 Sn 0.75159 0.24841 0.00000 1.00000
  Sn3 Sn 0.50000 0.50000 0.25325 1.00000
  Sn4 Sn 0.50000 0.50000 0.74675 1.00000
  Pt1 Pt 0.24699 0.75301 0.25265 1.00000
  Pt2 Pt 0.62575 0.87817 0.37670 1.00000
  Pt3 Pt 0.37425 0.12183 0.37670 1.00000
  Pt4 Pt 0.75301 0.24699 0.25265 1.00000
  Pt5 Pt 0.12183 0.37425 0.37670 1.00000
  Pt6 Pt 0.87817 0.62575 0.37670 1.00000
  Pt7 Pt 0.00000 0.00000 0.00000 1.00000
  Pt8 Pt 0.37212 0.12488 0.12682 1.00000
  Pt9 Pt 0.12488 0.37212 0.12682 1.00000
  Pt10 Pt 0.24699 0.75301 0.74735 1.00000
  Pt11 Pt 0.62788 0.87512 0.87318 1.00000
  Pt12 Pt 0.37212 0.12488 0.87318 1.00000
  Pt13 Pt 0.75301 0.24699 0.74735 1.00000
  Pt14 Pt 0.12488 0.37212 0.87318 1.00000
  Pt15 Pt 0.87512 0.62788 0.87318 1.00000
  Pt16 Pt 0.00000 0.00000 0.50000 1.00000
  Pt17 Pt 0.37425 0.12183 0.62330 1.00000
  Pt18 Pt 0.12183 0.37425 0.62330 1.00000
  Pt19 Pt 0.50000 0.50000 0.00000 1.00000
  Pt20 Pt 0.87512 0.62788 0.12682 1.00000
  Pt21 Pt 0.62788 0.87512 0.12682 1.00000
  Pt22 Pt 0.50000 0.50000 0.50000 1.00000
  Pt23 Pt 0.87817 0.62575 0.62330 1.00000
  Pt24 Pt 0.62575 0.87817 0.62330 1.00000
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