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Mg(GeH4)2

Alexandria ALEX

Alex-ID: agm003524082 · Space group: C2/m (#12)

Basic Information

Formula
Mg(GeH4)2
Alex-ID
agm003524082
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.10
ų
Cell a
5.3038
Å
Cell b
5.5803
Å
Cell c
5.5803
Å
α angle
45.87
°
β angle
79.26
°
γ angle
79.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(GeH4)2
Mg
1.00 · 9.1%
Ge
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2958
eV/atom
Formation energy
0.1767
eV/atom
Corrected total energy
-34.8040
eV
Raw total energy
-34.8040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3021
eV
DOS at Fermi level
0.7670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_405_spg12

Decomposition

MgH6 GeH8 Ge

Computed at

2022-03-15 08:40:59.910861

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: agm003524082).

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 agm003524082
data_agm003524082
_cell_length_a     5.30381
_cell_length_b     5.58025
_cell_length_c     5.58025
_cell_angle_alpha  45.87460
_cell_angle_beta   79.26215
_cell_angle_gamma  79.26215
_cell_volume       116.10065
_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
  Ge1 Ge 0.64545 0.79491 0.79491 1.00000
  Ge2 Ge 0.35455 0.20509 0.20509 1.00000
  H1 H 0.22323 0.40840 0.86857 1.00000
  H2 H 0.77677 0.13143 0.59160 1.00000
  H3 H 0.34497 0.90127 0.90127 1.00000
  H4 H 0.65503 0.09873 0.09873 1.00000
  H5 H 0.22323 0.86857 0.40840 1.00000
  H6 H 0.77677 0.59160 0.13143 1.00000
  H7 H 0.81181 0.63935 0.63935 1.00000
  H8 H 0.18819 0.36065 0.36065 1.00000
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