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Na2SiH5O

Alexandria ALEX

Alex-ID: agm005167540 · Space group: I4mm (#107)

Basic Information

Formula
Na2SiH5O
Alex-ID
agm005167540
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
91.77
ų
Cell a
5.7099
Å
Cell b
5.7099
Å
Cell c
5.7099
Å
α angle
65.57
°
β angle
134.98
°
γ angle
134.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SiH5O
Na
2.00 · 22.2%
Si
1.00 · 11.1%
H
5.00 · 55.6%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2522
eV/atom
Formation energy
-0.4740
eV/atom
Corrected total energy
-33.4836
eV
Raw total energy
-32.7813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.9201
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC2D5_243_spg107

Decomposition

SiH4 Na2SiO3 SiH20 NaH

Computed at

2023-01-07 21:11:32.786239

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: agm005167540).

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 agm005167540
data_agm005167540
_cell_length_a     5.70987
_cell_length_b     5.70987
_cell_length_c     5.70987
_cell_angle_alpha  65.56523
_cell_angle_beta   134.97746
_cell_angle_gamma  134.97746
_cell_volume       91.76699
_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
  Na1 Na 0.50000 0.23352 0.73352 1.00000
  Na2 Na 0.50000 0.73352 0.23352 1.00000
  Si1 Si 0.00000 0.98982 0.98982 1.00000
  H1 H 0.51731 0.27239 0.27239 1.00000
  H2 H 0.48269 0.75508 0.75508 1.00000
  H3 H 1.00000 0.75508 0.27239 1.00000
  H4 H 1.00000 0.27239 0.75508 1.00000
  H5 H 0.00000 0.17322 0.17322 1.00000
  O1 O 1.00000 0.81502 0.81502 1.00000
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