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Mg2InH7

Alexandria ALEX

Alex-ID: agm006205752 · Space group: P1 (#1)

Basic Information

Formula
Mg2InH7
Alex-ID
agm006205752
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.21
ų
Cell a
7.8440
Å
Cell b
6.7150
Å
Cell c
5.2202
Å
α angle
131.74
°
β angle
40.59
°
γ angle
128.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2InH7
H
7.00 · 70.0%
Mg
2.00 · 20.0%
In
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1529
eV/atom
Formation energy
-0.0394
eV/atom
Corrected total energy
-29.0310
eV
Raw total energy
-29.0310
eV

Electronic Structure

Indirect band gap
3.4457
eV
Direct band gap
3.6920
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_892_spg1

Decomposition

MgH6 In MgH2

Computed at

2023-12-31 10:05:25

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: agm006205752).

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 agm006205752
data_agm006205752
_cell_length_a     7.84398
_cell_length_b     6.71500
_cell_length_c     5.22019
_cell_angle_alpha  131.74071
_cell_angle_beta   40.58902
_cell_angle_gamma  128.86021
_cell_volume       129.21375
_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
  H1 H 0.94495 0.65406 0.36804 1.00000
  H2 H 0.16279 0.24021 0.49280 1.00000
  H3 H 0.41583 0.49960 0.97396 1.00000
  H4 H 0.01782 0.98584 0.93682 1.00000
  H5 H 0.47541 0.88971 0.63136 1.00000
  H6 H 0.61309 0.08030 0.18392 1.00000
  H7 H 0.72591 0.43211 0.92427 1.00000
  Mg1 Mg 0.31561 0.15041 0.91665 1.00000
  Mg2 Mg 0.69014 0.76152 0.03986 1.00000
  In1 In 0.87082 0.36362 0.00049 1.00000
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