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Sn12HPt4

Alexandria ALEX

Alex-ID: agm099622274 · Space group: P1 (#1)

Basic Information

Formula
Sn12HPt4
Alex-ID
agm099622274
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
416.59
ų
Cell a
4.2831
Å
Cell b
10.2860
Å
Cell c
9.4629
Å
α angle
87.79
°
β angle
90.15
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn12HPt4
Sn
12.00 · 70.6%
H
1.00 · 5.9%
Pt
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-0.1854
eV/atom
Corrected total energy
-78.7772
eV
Raw total energy
-78.7772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_681_spg1

Decomposition

Sn4Pt SnH2 Sn2Pt

Computed at

2025-04-16 07:41:55

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: agm099622274).

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 agm099622274
data_agm099622274
_cell_length_a     4.28315
_cell_length_b     10.28605
_cell_length_c     9.46291
_cell_angle_alpha  87.78552
_cell_angle_beta   90.15332
_cell_angle_gamma  90.18616
_cell_volume       416.58934
_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 0.15172 0.98499 0.65408 1.00000
  Sn2 Sn 0.65172 0.01385 0.38735 1.00000
  Sn3 Sn 0.14731 0.55426 0.92216 1.00000
  Sn4 Sn 0.64685 0.67118 0.14278 1.00000
  Sn5 Sn 0.64654 0.15759 0.08549 1.00000
  Sn6 Sn 0.64151 0.28481 0.49189 1.00000
  Sn7 Sn 0.64798 0.86905 0.88801 1.00000
  Sn8 Sn 0.14670 0.70858 0.47331 1.00000
  Sn9 Sn 0.12699 0.25920 0.75941 1.00000
  Sn10 Sn 0.14386 0.46640 0.24974 1.00000
  Sn11 Sn 0.64690 0.56398 0.68139 1.00000
  Sn12 Sn 0.15067 0.88809 0.19576 1.00000
  H1 H 0.66141 0.22323 0.69806 1.00000
  Pt1 Pt 0.14841 0.03076 0.94764 1.00000
  Pt2 Pt 0.64893 0.82469 0.60186 1.00000
  Pt3 Pt 0.14620 0.30768 0.03504 1.00000
  Pt4 Pt 0.14630 0.44165 0.53603 1.00000
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