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CuSiH6

Alexandria ALEX

Alex-ID: agm079221045 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CuSiH6
Alex-ID
agm079221045
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
92.01
ų
Cell a
6.1603
Å
Cell b
4.1964
Å
Cell c
4.0858
Å
α angle
60.85
°
β angle
85.96
°
γ angle
87.43
°

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
0.2469
eV/atom
Formation energy
0.1558
eV/atom
Corrected total energy
-27.7748
eV
Raw total energy
-27.7748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_258_spg12

Decomposition

SiH4 SiH20 Cu15Si4

Computed at

2025-06-13 14:59:32

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: agm079221045).

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 agm079221045
data_agm079221045
_cell_length_a     6.16029
_cell_length_b     4.19639
_cell_length_c     4.08581
_cell_angle_alpha  60.84776
_cell_angle_beta   85.96232
_cell_angle_gamma  87.43424
_cell_volume       92.00726
_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 0.46805 0.45020 0.54217 1.00000
  Si1 Si 0.46912 0.12675 0.20395 1.00000
  H1 H 0.64554 0.18814 0.83005 1.00000
  H2 H 0.29829 0.83707 0.25662 1.00000
  H3 H 0.29154 0.19460 0.51244 1.00000
  H4 H 0.63975 0.83013 0.44383 1.00000
  H5 H 0.00985 0.55911 0.90865 1.00000
  H6 H 0.92786 0.56400 0.05228 1.00000
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