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CuSiH6

Alexandria ALEX

Alex-ID: agm006643238 · Space group: Cm (#8)

Basic Information

Formula
CuSiH6
Alex-ID
agm006643238
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
91.75
ų
Cell a
3.5544
Å
Cell b
3.5544
Å
Cell c
7.2817
Å
α angle
87.10
°
β angle
92.90
°
γ angle
91.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSiH6
Cu
1.00 · 12.5%
Si
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3354
eV/atom
Formation energy
0.2443
eV/atom
Corrected total energy
-27.0668
eV
Raw total energy
-27.0668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2201_spg1

Decomposition

SiH4 SiH20 Cu15Si4

Computed at

2025-06-26 04:59:34

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: agm006643238).

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 agm006643238
data_agm006643238
_cell_length_a     3.55443
_cell_length_b     3.55443
_cell_length_c     7.28172
_cell_angle_alpha  87.09601
_cell_angle_beta   92.90399
_cell_angle_gamma  91.15534
_cell_volume       91.74641
_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 0.01093 0.98907 0.00033 1.00000
  Si1 Si 0.51083 0.48917 0.00100 1.00000
  H1 H 0.52775 0.47225 0.46443 1.00000
  H2 H 0.28874 0.23614 0.15770 1.00000
  H3 H 0.76386 0.71126 0.15770 1.00000
  H4 H 0.73246 0.74201 0.84390 1.00000
  H5 H 0.42352 0.57648 0.53274 1.00000
  H6 H 0.25799 0.26754 0.84390 1.00000
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