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Mg5(GeH)2

Alexandria ALEX

Alex-ID: agm007267310 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mg5(GeH)2
Alex-ID
agm007267310
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.32
ų
Cell a
5.7989
Å
Cell b
5.7989
Å
Cell c
8.4604
Å
α angle
85.60
°
β angle
94.40
°
γ angle
148.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(GeH)2
Mg
5.00 · 55.6%
Ge
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
-0.1432
eV/atom
Corrected total energy
-24.9760
eV
Raw total energy
-24.9760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0673
eV
DOS at Fermi level
1.7968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_276_spg12

Decomposition

Mg2Ge MgH2

Computed at

2025-05-26 19:38:37

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: agm007267310).

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 agm007267310
data_agm007267310
_cell_length_a     5.79888
_cell_length_b     5.79888
_cell_length_c     8.46045
_cell_angle_alpha  85.60176
_cell_angle_beta   94.39824
_cell_angle_gamma  148.70310
_cell_volume       147.32021
_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 0.13180 0.86820 0.97523 1.00000
  Mg2 Mg 0.86820 0.13180 0.02477 1.00000
  Mg3 Mg 0.74723 0.25277 0.67505 1.00000
  Mg4 Mg 0.25277 0.74723 0.32495 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.46923 0.53077 0.77070 1.00000
  Ge2 Ge 0.53077 0.46923 0.22930 1.00000
  H1 H 0.81929 0.18071 0.44740 1.00000
  H2 H 0.18071 0.81929 0.55260 1.00000
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