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SiAs2H2Pt7

Alexandria ALEX

Alex-ID: agm006624136 · Space group: P-1 (#2)

Basic Information

Formula
SiAs2H2Pt7
Alex-ID
agm006624136
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.58
ų
Cell a
3.6389
Å
Cell b
4.9997
Å
Cell c
11.2173
Å
α angle
81.76
°
β angle
85.38
°
γ angle
66.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiAs2H2Pt7
Si
1.00 · 8.3%
As
2.00 · 16.7%
H
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1926
eV/atom
Formation energy
-0.1286
eV/atom
Corrected total energy
-65.3606
eV
Raw total energy
-65.3606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1159
eV
DOS at Fermi level
4.4564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_412_spg2

Decomposition

As2Pt SiPt2 Pt H3Pt

Computed at

2024-02-27 06:16:59

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: agm006624136).

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 agm006624136
data_agm006624136
_cell_length_a     3.63894
_cell_length_b     4.99975
_cell_length_c     11.21727
_cell_angle_alpha  81.76142
_cell_angle_beta   85.37686
_cell_angle_gamma  66.08214
_cell_volume       184.57702
_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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  As1 As 0.40599 0.04005 0.35860 1.00000
  As2 As 0.59401 0.95995 0.64140 1.00000
  H1 H 0.26130 0.51083 0.75862 1.00000
  H2 H 0.73870 0.48917 0.24138 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.04801 0.74238 0.45196 1.00000
  Pt3 Pt 0.95199 0.25762 0.54804 1.00000
  Pt4 Pt 0.23718 0.50952 0.23621 1.00000
  Pt5 Pt 0.49342 0.95319 0.13702 1.00000
  Pt6 Pt 0.50658 0.04681 0.86298 1.00000
  Pt7 Pt 0.76282 0.49048 0.76379 1.00000
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