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Mg2InH3

Alexandria ALEX

Alex-ID: agm007374635 · Space group: C2/m (#12)

Basic Information

Formula
Mg2InH3
Alex-ID
agm007374635
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.12
ų
Cell a
6.4887
Å
Cell b
6.4887
Å
Cell c
9.2907
Å
α angle
100.88
°
β angle
100.88
°
γ angle
26.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2InH3
Mg
4.00 · 33.3%
In
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-0.1099
eV/atom
Corrected total energy
-32.6746
eV
Raw total energy
-32.6746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3238
eV
DOS at Fermi level
1.0948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_970_spg12

Decomposition

MgIn6 Mg4In3 MgH2

Computed at

2024-03-15 17:10:10.445158

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: agm007374635).

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 agm007374635
data_agm007374635
_cell_length_a     6.48865
_cell_length_b     6.48865
_cell_length_c     9.29069
_cell_angle_alpha  100.88234
_cell_angle_beta   100.88234
_cell_angle_gamma  26.65083
_cell_volume       172.12295
_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 0.51520 0.51520 0.25203 1.00000
  Mg2 Mg 0.48480 0.48480 0.74797 1.00000
  Mg3 Mg 0.15376 0.15376 0.54528 1.00000
  Mg4 Mg 0.84624 0.84624 0.45472 1.00000
  In1 In 0.13703 0.13703 0.02088 1.00000
  In2 In 0.86297 0.86297 0.97912 1.00000
  H1 H 0.68837 0.68837 0.40682 1.00000
  H2 H 0.03071 0.03071 0.38383 1.00000
  H3 H 0.37482 0.37482 0.34168 1.00000
  H4 H 0.62518 0.62518 0.65832 1.00000
  H5 H 0.96929 0.96929 0.61617 1.00000
  H6 H 0.31163 0.31163 0.59318 1.00000
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