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Mg(SiH2)4

Alexandria ALEX

Alex-ID: agm097533876 · Space group: P2/m (#10)

Basic Information

Formula
Mg(SiH2)4
Alex-ID
agm097533876
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
136.80
ų
Cell a
5.5885
Å
Cell b
4.8715
Å
Cell c
5.0250
Å
α angle
90.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(SiH2)4
Mg
1.00 · 7.7%
Si
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.3292
eV/atom
Formation energy
0.2098
eV/atom
Corrected total energy
-46.4766
eV
Raw total energy
-46.4766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
1.7502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_269_spg2

Decomposition

SiH4 Si MgH2

Computed at

2025-04-29 23:34:37

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: agm097533876).

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 agm097533876
data_agm097533876
_cell_length_a     5.58847
_cell_length_b     4.87153
_cell_length_c     5.02499
_cell_angle_alpha  90.06920
_cell_angle_beta   89.99994
_cell_angle_gamma  89.99637
_cell_volume       136.80257
_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
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.50000 1.00000
  Si4 Si 0.00000 0.50000 0.00000 1.00000
  H1 H 0.42911 0.37106 0.79582 1.00000
  H2 H 0.42910 0.18993 0.36689 1.00000
  H3 H 0.42911 0.62895 0.20417 1.00000
  H4 H 0.42908 0.81008 0.63309 1.00000
  H5 H 0.57092 0.18992 0.36691 1.00000
  H6 H 0.57089 0.37105 0.79583 1.00000
  H7 H 0.57090 0.81007 0.63311 1.00000
  H8 H 0.57089 0.62894 0.20418 1.00000
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