Navigation

HEAS Data Platform · Materials Science Database

ZnCu2SiH8

Alexandria ALEX

Alex-ID: agm007446502 · Space group: P-3m1 (#164)

Basic Information

Formula
ZnCu2SiH8
Alex-ID
agm007446502
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
104.39
ų
Cell a
4.5378
Å
Cell b
4.5378
Å
Cell c
5.8538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2SiH8
Zn
1.00 · 8.3%
Cu
2.00 · 16.7%
Si
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5225
eV/atom
Formation energy
0.4319
eV/atom
Corrected total energy
-35.7562
eV
Raw total energy
-35.7562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1551
eV
DOS at Fermi level
3.2465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_183_spg164

Decomposition

SiH20 Cu15Si4 Zn8Cu5 SiH4

Computed at

2024-08-08 00:39:19.277635

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: agm007446502).

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 agm007446502
data_agm007446502
_cell_length_a     4.53779
_cell_length_b     4.53779
_cell_length_c     5.85383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       104.39031
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.66667 0.33333 0.62772 1.00000
  Cu2 Cu 0.33333 0.66667 0.37228 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  H1 H 0.33333 0.66667 0.63665 1.00000
  H2 H 0.32084 0.15988 0.78942 1.00000
  H3 H 0.84012 0.16095 0.78942 1.00000
  H4 H 0.66667 0.33333 0.36335 1.00000
  H5 H 0.15988 0.83905 0.21058 1.00000
  H6 H 0.67916 0.84012 0.21058 1.00000
  H7 H 0.16095 0.32084 0.21058 1.00000
  H8 H 0.83905 0.67916 0.78942 1.00000
Get direct link