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CuSi(H4Pt)2

Alexandria ALEX

Alex-ID: agm007752871 · Space group: P-1 (#2)

Basic Information

Formula
CuSi(H4Pt)2
Alex-ID
agm007752871
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.20
ų
Cell a
3.9260
Å
Cell b
5.0382
Å
Cell c
7.1161
Å
α angle
69.09
°
β angle
76.49
°
γ angle
70.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSi(H4Pt)2
Cu
1.00 · 8.3%
Si
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2490
eV/atom
Formation energy
0.0488
eV/atom
Corrected total energy
-47.0911
eV
Raw total energy
-47.0911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_466_spg2

Decomposition

SiH20 Cu3Pt CuPt SiPt2

Computed at

2024-02-08 00:22:30

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: agm007752871).

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 agm007752871
data_agm007752871
_cell_length_a     3.92597
_cell_length_b     5.03822
_cell_length_c     7.11612
_cell_angle_alpha  69.09092
_cell_angle_beta   76.48895
_cell_angle_gamma  70.97480
_cell_volume       123.20346
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  H1 H 0.18893 0.95846 0.37988 1.00000
  H2 H 0.63232 0.01120 0.17738 1.00000
  H3 H 0.81107 0.04154 0.62012 1.00000
  H4 H 0.37220 0.73271 0.08210 1.00000
  H5 H 0.62780 0.26729 0.91790 1.00000
  H6 H 0.82068 0.44256 0.21127 1.00000
  H7 H 0.17932 0.55744 0.78873 1.00000
  H8 H 0.36768 0.98880 0.82262 1.00000
  Pt1 Pt 0.50571 0.69683 0.30047 1.00000
  Pt2 Pt 0.49429 0.30317 0.69953 1.00000
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