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HeSiO2

Alexandria ALEX

Alex-ID: agm005281697 · Space group: R-3c (#167)

Basic Information

Formula
HeSiO2
Alex-ID
agm005281697
Elements
3
Sites
16
Space group
R-3c (#167)
Crystal system
trigonal
Volume
204.20
ų
Cell a
9.1439
Å
Cell b
9.1439
Å
Cell c
9.1439
Å
α angle
33.21
°
β angle
33.21
°
γ angle
33.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HeSiO2
He
4.00 · 25.0%
Si
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-2.4317
eV/atom
Corrected total energy
-100.2963
eV
Raw total energy
-94.6780
eV

Electronic Structure

Indirect band gap
6.5257
eV
Direct band gap
6.5257
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8571_spg167

Decomposition

SiO2 He

Computed at

2024-10-04 09:57:40

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: agm005281697).

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 agm005281697
data_agm005281697
_cell_length_a     9.14390
_cell_length_b     9.14390
_cell_length_c     9.14390
_cell_angle_alpha  33.21239
_cell_angle_beta   33.21239
_cell_angle_gamma  33.21239
_cell_volume       204.19643
_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
  He1 He 0.68382 0.68382 0.68382 1.00000
  He2 He 0.31618 0.31618 0.31618 1.00000
  He3 He 0.18382 0.18382 0.18382 1.00000
  He4 He 0.81618 0.81618 0.81618 1.00000
  Si1 Si 0.93753 0.93753 0.93753 1.00000
  Si2 Si 0.06247 0.06247 0.06247 1.00000
  Si3 Si 0.43753 0.43753 0.43753 1.00000
  Si4 Si 0.56247 0.56247 0.56247 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
  O3 O 0.25000 0.70499 0.79501 1.00000
  O4 O 0.79501 0.25000 0.70499 1.00000
  O5 O 0.70499 0.79501 0.25000 1.00000
  O6 O 0.75000 0.29501 0.20499 1.00000
  O7 O 0.20499 0.75000 0.29501 1.00000
  O8 O 0.29501 0.20499 0.75000 1.00000
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