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Mg2InSiH6

Alexandria ALEX

Alex-ID: agm007684181 · Space group: P-1 (#2)

Basic Information

Formula
Mg2InSiH6
Alex-ID
agm007684181
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
132.87
ų
Cell a
2.8546
Å
Cell b
6.4334
Å
Cell c
7.7128
Å
α angle
105.14
°
β angle
80.74
°
γ angle
82.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2InSiH6
Mg
2.00 · 20.0%
In
1.00 · 10.0%
Si
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3136
eV/atom
Formation energy
0.1228
eV/atom
Corrected total energy
-29.5925
eV
Raw total energy
-29.5925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1325_spg2

Decomposition

MgH2 Si In SiH4

Computed at

2024-02-08 23:16:04

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: agm007684181).

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 agm007684181
data_agm007684181
_cell_length_a     2.85463
_cell_length_b     6.43337
_cell_length_c     7.71279
_cell_angle_alpha  105.13746
_cell_angle_beta   80.73527
_cell_angle_gamma  82.85680
_cell_volume       132.87206
_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 0.38654 0.89570 0.30807 1.00000
  Mg2 Mg 0.61346 0.10430 0.69193 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.57894 0.83962 0.92142 1.00000
  H2 H 0.76787 0.11260 0.42490 1.00000
  H3 H 0.03346 0.31795 0.71968 1.00000
  H4 H 0.42106 0.16038 0.07858 1.00000
  H5 H 0.23213 0.88740 0.57510 1.00000
  H6 H 0.96654 0.68205 0.28032 1.00000
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