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SnPt2

Alexandria ALEX

Alex-ID: agm002189162 · Space group: Pnma (#62)

Basic Information

Formula
SnPt2
Alex-ID
agm002189162
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
214.10
ų
Cell a
3.7081
Å
Cell b
6.5022
Å
Cell c
8.8800
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPt2
Sn
4.00 · 33.3%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.3586
eV/atom
Corrected total energy
-69.0193
eV
Raw total energy
-69.0193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
3.4609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_132_spg62

Decomposition

SnPt3 SnPt

Computed at

2018-06-18 02:06:29

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: agm002189162).

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 agm002189162
data_agm002189162
_cell_length_a     3.70808
_cell_length_b     6.50215
_cell_length_c     8.87996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.10049
_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 0.75000 0.80606 0.09710 1.00000
  Sn2 Sn 0.75000 0.30606 0.40290 1.00000
  Sn3 Sn 0.25000 0.19394 0.90290 1.00000
  Sn4 Sn 0.25000 0.69394 0.59710 1.00000
  Pt1 Pt 0.25000 0.11024 0.59554 1.00000
  Pt2 Pt 0.75000 0.40969 0.69882 1.00000
  Pt3 Pt 0.75000 0.90969 0.80118 1.00000
  Pt4 Pt 0.75000 0.88976 0.40446 1.00000
  Pt5 Pt 0.75000 0.38976 0.09554 1.00000
  Pt6 Pt 0.25000 0.61024 0.90446 1.00000
  Pt7 Pt 0.25000 0.09031 0.19882 1.00000
  Pt8 Pt 0.25000 0.59031 0.30118 1.00000
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