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SnGePt6

Alexandria ALEX

Alex-ID: agm003773809 · Space group: C2/m (#12)

Basic Information

Formula
SnGePt6
Alex-ID
agm003773809
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.45
ų
Cell a
4.7344
Å
Cell b
4.7344
Å
Cell c
7.3491
Å
α angle
71.86
°
β angle
71.86
°
γ angle
71.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnGePt6
Sn
1.00 · 12.5%
Ge
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1753
eV/atom
Formation energy
-0.1589
eV/atom
Corrected total energy
-46.4192
eV
Raw total energy
-46.4192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0958
eV
DOS at Fermi level
3.7053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_264_spg12

Decomposition

GePt3 SnPt3

Computed at

2022-04-24 13:06:31.847445

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: agm003773809).

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 agm003773809
data_agm003773809
_cell_length_a     4.73444
_cell_length_b     4.73444
_cell_length_c     7.34910
_cell_angle_alpha  71.86280
_cell_angle_beta   71.86280
_cell_angle_gamma  71.76056
_cell_volume       144.44530
_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
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.07341 0.55413 0.29372 1.00000
  Pt2 Pt 0.55413 0.07341 0.29372 1.00000
  Pt3 Pt 0.44587 0.92659 0.70628 1.00000
  Pt4 Pt 0.92659 0.44587 0.70628 1.00000
  Pt5 Pt 0.33548 0.33548 0.95435 1.00000
  Pt6 Pt 0.66452 0.66452 0.04565 1.00000
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