Navigation

HEAS Data Platform · Materials Science Database

Si(H2Ru)4

Alexandria ALEX

Alex-ID: agm098041402 · Space group: P3m1 (#156)

Basic Information

Formula
Si(H2Ru)4
Alex-ID
agm098041402
Elements
3
Sites
13
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
105.05
ų
Cell a
3.6631
Å
Cell b
5.7546
Å
Cell c
5.7546
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si(H2Ru)4
Si
1.00 · 7.7%
H
8.00 · 61.5%
Ru
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
0.0101
eV/atom
Corrected total energy
-68.3123
eV
Raw total energy
-68.3123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1854
eV
DOS at Fermi level
5.3513
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C8_806_spg156

Decomposition

SiH20 Ru SiRu

Computed at

2025-04-29 23:32:34

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: agm098041402).

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 agm098041402
data_agm098041402
_cell_length_a     3.66313
_cell_length_b     5.75463
_cell_length_c     5.75458
_cell_angle_alpha  119.99962
_cell_angle_beta   90.00415
_cell_angle_gamma  90.00214
_cell_volume       105.05467
_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 0.54144 0.12818 0.87178 1.00000
  H1 H 0.80411 0.11567 0.36551 1.00000
  H2 H 0.46764 0.46178 0.53869 1.00000
  H3 H 0.80415 0.63442 0.36549 1.00000
  H4 H 0.80418 0.63442 0.88425 1.00000
  H5 H 0.24485 0.79485 0.20514 1.00000
  H6 H 0.24334 0.30598 0.69397 1.00000
  H7 H 0.24338 0.30599 0.22740 1.00000
  H8 H 0.24326 0.77262 0.69400 1.00000
  Ru1 Ru 0.02937 0.96521 0.03478 1.00000
  Ru2 Ru 0.01551 0.46150 0.53842 1.00000
  Ru3 Ru 0.02941 0.45415 0.03476 1.00000
  Ru4 Ru 0.02937 0.96521 0.54581 1.00000
Get direct link