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Mg(InH4)2

Alexandria ALEX

Alex-ID: agm007309855 · Space group: P-3m1 (#164)

Basic Information

Formula
Mg(InH4)2
Alex-ID
agm007309855
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
125.58
ų
Cell a
5.7484
Å
Cell b
5.7495
Å
Cell c
4.3884
Å
α angle
90.03
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(InH4)2
Mg
1.00 · 9.1%
In
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2223
eV/atom
Formation energy
0.1093
eV/atom
Corrected total energy
-31.8492
eV
Raw total energy
-31.8492
eV

Electronic Structure

Indirect band gap
1.5169
eV
Direct band gap
2.9821
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_891_spg164

Decomposition

InH2 MgH6 In

Computed at

2024-02-10 17:47:07

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: agm007309855).

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 agm007309855
data_agm007309855
_cell_length_a     5.74837
_cell_length_b     5.74951
_cell_length_c     4.38845
_cell_angle_alpha  90.03108
_cell_angle_beta   90.00481
_cell_angle_gamma  120.02226
_cell_volume       125.57970
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66669 0.33322 0.83453 1.00000
  In2 In 0.33331 0.66678 0.16547 1.00000
  H1 H 0.15832 0.31659 0.27394 1.00000
  H2 H 0.66677 0.33345 0.24355 1.00000
  H3 H 0.84152 0.15794 0.72591 1.00000
  H4 H 0.15848 0.84206 0.27409 1.00000
  H5 H 0.33323 0.66655 0.75645 1.00000
  H6 H 0.84168 0.68341 0.72606 1.00000
  H7 H 0.31637 0.15795 0.72588 1.00000
  H8 H 0.68363 0.84205 0.27412 1.00000
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