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Mg2GeH3

Alexandria ALEX

Alex-ID: agm007376458 · Space group: Immm (#71)

Basic Information

Formula
Mg2GeH3
Alex-ID
agm007376458
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
152.38
ų
Cell a
7.3259
Å
Cell b
7.3259
Å
Cell c
7.3259
Å
α angle
155.81
°
β angle
106.67
°
γ angle
78.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2GeH3
Mg
4.00 · 33.3%
Ge
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1977
eV/atom
Formation energy
-0.0452
eV/atom
Corrected total energy
-35.5941
eV
Raw total energy
-35.5941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1065
eV
DOS at Fermi level
2.9901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_432_spg12

Decomposition

Mg2Ge Ge MgH2

Computed at

2025-05-26 21:11:33

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: agm007376458).

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 agm007376458
data_agm007376458
_cell_length_a     7.32588
_cell_length_b     7.32588
_cell_length_c     7.32588
_cell_angle_alpha  155.80727
_cell_angle_beta   106.66893
_cell_angle_gamma  78.52074
_cell_volume       152.37566
_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 0.75519 0.00000 0.75519 1.00000
  Mg2 Mg 0.24481 1.00000 0.24481 1.00000
  Mg3 Mg 0.16173 0.66173 0.50000 1.00000
  Mg4 Mg 0.83827 0.33827 0.50000 1.00000
  Ge1 Ge 0.61334 0.61334 0.00000 1.00000
  Ge2 Ge 0.38666 0.38666 1.00000 1.00000
  H1 H 0.01430 0.16194 0.85236 1.00000
  H2 H 0.87966 0.50000 0.37966 1.00000
  H3 H 0.69042 0.83806 0.85236 1.00000
  H4 H 0.30958 0.16194 0.14764 1.00000
  H5 H 0.12034 0.50000 0.62034 1.00000
  H6 H 0.98570 0.83806 0.14764 1.00000
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