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SiNi6GeH

Alexandria ALEX

Alex-ID: agm073027831 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
SiNi6GeH
Alex-ID
agm073027831
Elements
4
Sites
9
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
91.15
ų
Cell a
3.5746
Å
Cell b
3.5746
Å
Cell c
7.1337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiNi6GeH
Si
1.00 · 11.1%
Ni
6.00 · 66.7%
Ge
1.00 · 11.1%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.3432
eV/atom
Corrected total energy
-51.0722
eV
Raw total energy
-51.0722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_863_spg99

Decomposition

Si4Ni12H Ni6Ge2H NiH SiH20

Computed at

2024-10-29 03:36:42

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: agm073027831).

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 agm073027831
data_agm073027831
_cell_length_a     3.57463
_cell_length_b     3.57463
_cell_length_c     7.13374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.15453
_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 0.49394 1.00000
  Ni1 Ni 0.00000 0.50000 0.25830 1.00000
  Ni2 Ni 0.50000 0.00000 0.25830 1.00000
  Ni3 Ni 0.00000 0.50000 0.74307 1.00000
  Ni4 Ni 0.50000 0.00000 0.74307 1.00000
  Ni5 Ni 0.50000 0.50000 0.00510 1.00000
  Ni6 Ni 0.50000 0.50000 0.49684 1.00000
  Ge1 Ge 0.00000 0.00000 0.00779 1.00000
  H1 H 0.50000 0.50000 0.75284 1.00000
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