Navigation

HEAS Data Platform · Materials Science Database

Mg5Ge3H

Alexandria ALEX

Alex-ID: agm006423901 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Mg5Ge3H
Alex-ID
agm006423901
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
321.92
ų
Cell a
8.2907
Å
Cell b
8.2907
Å
Cell c
8.2907
Å
α angle
130.51
°
β angle
130.51
°
γ angle
72.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Ge3H
Mg
10.00 · 55.6%
Ge
6.00 · 33.3%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-53.8936
eV
Raw total energy
-53.8936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_254_spg140

Decomposition

Mg2Ge Ge MgH2

Computed at

2024-03-01 18:40:03.839880

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: agm006423901).

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 agm006423901
data_agm006423901
_cell_length_a     8.29073
_cell_length_b     8.29073
_cell_length_c     8.29073
_cell_angle_alpha  130.50665
_cell_angle_beta   130.50665
_cell_angle_gamma  72.59809
_cell_volume       321.92330
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.18264 0.68264 0.17030 1.00000
  Mg4 Mg 0.51235 0.01235 0.82970 1.00000
  Mg5 Mg 0.68264 0.51235 0.50000 1.00000
  Mg6 Mg 0.01235 0.18264 0.50000 1.00000
  Mg7 Mg 0.81736 0.31736 0.82970 1.00000
  Mg8 Mg 0.48766 0.98765 0.17030 1.00000
  Mg9 Mg 0.31736 0.48766 0.50000 1.00000
  Mg10 Mg 0.98765 0.81736 0.50000 1.00000
  Ge1 Ge 0.25000 0.25000 0.00000 1.00000
  Ge2 Ge 0.75000 0.75000 0.00000 1.00000
  Ge3 Ge 0.12985 0.62985 0.75971 1.00000
  Ge4 Ge 0.87015 0.37015 0.24029 1.00000
  Ge5 Ge 0.62985 0.87015 0.50000 1.00000
  Ge6 Ge 0.37015 0.12985 0.50000 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  H2 H 0.75000 0.25000 0.50000 1.00000
Get direct link