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HEAS Data Platform · Materials Science Database

Mg12Ge3H5

Alexandria ALEX

Alex-ID: agm001817602 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Mg12Ge3H5
Alex-ID
agm001817602
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,363.46
ų
Cell a
12.0991
Å
Cell b
12.0991
Å
Cell c
12.0991
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg12Ge3H5
Ge
12.00 · 15.0%
H
20.00 · 25.0%
Mg
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
-0.0517
eV/atom
Corrected total energy
-200.8835
eV
Raw total energy
-200.8835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Mg Mg2Ge MgH2

Computed at

2021-07-23 21:06:33.473676

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: agm001817602).

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 agm001817602
data_agm001817602
_cell_length_a     12.09914
_cell_length_b     12.09914
_cell_length_c     12.09914
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1363.45683
_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
  Ge1 Ge 0.75000 0.37500 0.12500 1.00000
  Ge2 Ge 0.87500 0.75000 0.12500 1.00000
  Ge3 Ge 0.37500 0.75000 0.62500 1.00000
  Ge4 Ge 0.25000 0.12500 0.37500 1.00000
  Ge5 Ge 0.87500 0.12500 0.25000 1.00000
  Ge6 Ge 0.37500 0.62500 0.25000 1.00000
  Ge7 Ge 0.62500 0.37500 0.75000 1.00000
  Ge8 Ge 0.12500 0.87500 0.75000 1.00000
  Ge9 Ge 0.75000 0.87500 0.62500 1.00000
  Ge10 Ge 0.62500 0.25000 0.37500 1.00000
  Ge11 Ge 0.12500 0.25000 0.87500 1.00000
  Ge12 Ge 0.25000 0.62500 0.87500 1.00000
  H1 H 0.12500 0.37500 0.25000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  H4 H 0.37500 0.25000 0.12500 1.00000
  H5 H 0.50000 0.00000 0.50000 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  H7 H 0.12500 0.75000 0.37500 1.00000
  H8 H 0.75000 0.12500 0.87500 1.00000
  H9 H 0.75000 0.62500 0.37500 1.00000
  H10 H 0.37500 0.12500 0.75000 1.00000
  H11 H 0.62500 0.87500 0.25000 1.00000
  H12 H 0.50000 0.50000 0.50000 1.00000
  H13 H 0.50000 0.00000 0.00000 1.00000
  H14 H 0.00000 0.00000 0.50000 1.00000
  H15 H 0.25000 0.37500 0.62500 1.00000
  H16 H 0.25000 0.87500 0.12500 1.00000
  H17 H 0.00000 0.50000 0.50000 1.00000
  H18 H 0.87500 0.25000 0.62500 1.00000
  H19 H 0.62500 0.75000 0.87500 1.00000
  H20 H 0.87500 0.62500 0.75000 1.00000
  Mg1 Mg 0.70638 0.11164 0.01653 1.00000
  Mg2 Mg 0.31015 0.51653 0.40489 1.00000
  Mg3 Mg 0.98347 0.38836 0.29362 1.00000
  Mg4 Mg 0.51653 0.20638 0.11164 1.00000
  Mg5 Mg 0.59474 0.70638 0.68985 1.00000
  Mg6 Mg 0.98347 0.59511 0.18985 1.00000
  Mg7 Mg 0.31015 0.79362 0.40526 1.00000
  Mg8 Mg 0.09511 0.90526 0.11164 1.00000
  Mg9 Mg 0.59511 0.98347 0.68985 1.00000
  Mg10 Mg 0.70638 0.59474 0.18985 1.00000
  Mg11 Mg 0.79362 0.48347 0.38836 1.00000
  Mg12 Mg 0.81015 0.90489 0.01653 1.00000
  Mg13 Mg 0.11164 0.70638 0.51653 1.00000
  Mg14 Mg 0.38836 0.40489 0.09474 1.00000
  Mg15 Mg 0.09474 0.90489 0.38836 1.00000
  Mg16 Mg 0.40526 0.11164 0.59511 1.00000
  Mg17 Mg 0.09474 0.18985 0.20638 1.00000
  Mg18 Mg 0.48347 0.68985 0.09511 1.00000
  Mg19 Mg 0.81015 0.90526 0.29362 1.00000
  Mg20 Mg 0.11164 0.40526 0.09511 1.00000
  Mg21 Mg 0.38836 0.98347 0.79362 1.00000
  Mg22 Mg 0.59511 0.61164 0.40526 1.00000
  Mg23 Mg 0.90489 0.81015 0.51653 1.00000
  Mg24 Mg 0.79362 0.31015 0.90526 1.00000
  Mg25 Mg 0.40489 0.38836 0.59474 1.00000
  Mg26 Mg 0.09511 0.18985 0.48347 1.00000
  Mg27 Mg 0.20638 0.68985 0.09474 1.00000
  Mg28 Mg 0.18985 0.09474 0.70638 1.00000
  Mg29 Mg 0.61164 0.01653 0.20638 1.00000
  Mg30 Mg 0.88836 0.59474 0.90489 1.00000
  Mg31 Mg 0.51653 0.31015 0.90489 1.00000
  Mg32 Mg 0.59474 0.88836 0.40489 1.00000
  Mg33 Mg 0.90526 0.81015 0.79362 1.00000
  Mg34 Mg 0.90526 0.09511 0.61164 1.00000
  Mg35 Mg 0.88836 0.29362 0.48347 1.00000
  Mg36 Mg 0.18985 0.09511 0.98347 1.00000
  Mg37 Mg 0.61164 0.59511 0.90526 1.00000
  Mg38 Mg 0.40489 0.01653 0.31015 1.00000
  Mg39 Mg 0.29362 0.40526 0.81015 1.00000
  Mg40 Mg 0.20638 0.51653 0.61164 1.00000
  Mg41 Mg 0.90489 0.09474 0.88836 1.00000
  Mg42 Mg 0.68985 0.20638 0.59474 1.00000
  Mg43 Mg 0.48347 0.79362 0.88836 1.00000
  Mg44 Mg 0.01653 0.40489 0.81015 1.00000
  Mg45 Mg 0.40526 0.29362 0.31015 1.00000
  Mg46 Mg 0.01653 0.61164 0.70638 1.00000
  Mg47 Mg 0.68985 0.48347 0.59511 1.00000
  Mg48 Mg 0.29362 0.88836 0.98347 1.00000
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