Navigation

HEAS Data Platform · Materials Science Database

Mg3Ge5Au12

Alexandria ALEX

Alex-ID: agm001250488 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Mg3Ge5Au12
Alex-ID
agm001250488
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,791.10
ų
Cell a
13.2509
Å
Cell b
13.2509
Å
Cell c
13.2509
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Ge5Au12
Mg
12.00 · 15.0%
Ge
20.00 · 25.0%
Au
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2017
eV/atom
Formation energy
-0.0477
eV/atom
Corrected total energy
-272.6094
eV
Raw total energy
-272.6094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

MgAu3 Au Ge

Computed at

2021-07-04 16:16:57.009940

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: agm001250488).

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 agm001250488
data_agm001250488
_cell_length_a     13.25095
_cell_length_b     13.25095
_cell_length_c     13.25095
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1791.09579
_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 0.75000 0.37500 0.12500 1.00000
  Mg2 Mg 0.87500 0.75000 0.12500 1.00000
  Mg3 Mg 0.37500 0.75000 0.62500 1.00000
  Mg4 Mg 0.25000 0.12500 0.37500 1.00000
  Mg5 Mg 0.87500 0.12500 0.25000 1.00000
  Mg6 Mg 0.37500 0.62500 0.25000 1.00000
  Mg7 Mg 0.62500 0.37500 0.75000 1.00000
  Mg8 Mg 0.12500 0.87500 0.75000 1.00000
  Mg9 Mg 0.75000 0.87500 0.62500 1.00000
  Mg10 Mg 0.62500 0.25000 0.37500 1.00000
  Mg11 Mg 0.12500 0.25000 0.87500 1.00000
  Mg12 Mg 0.25000 0.62500 0.87500 1.00000
  Ge1 Ge 0.12500 0.37500 0.25000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.00000 1.00000
  Ge4 Ge 0.37500 0.25000 0.12500 1.00000
  Ge5 Ge 0.50000 0.00000 0.50000 1.00000
  Ge6 Ge 0.50000 0.50000 0.00000 1.00000
  Ge7 Ge 0.12500 0.75000 0.37500 1.00000
  Ge8 Ge 0.75000 0.12500 0.87500 1.00000
  Ge9 Ge 0.75000 0.62500 0.37500 1.00000
  Ge10 Ge 0.37500 0.12500 0.75000 1.00000
  Ge11 Ge 0.62500 0.87500 0.25000 1.00000
  Ge12 Ge 0.50000 0.50000 0.50000 1.00000
  Ge13 Ge 0.50000 0.00000 0.00000 1.00000
  Ge14 Ge 0.00000 0.00000 0.50000 1.00000
  Ge15 Ge 0.25000 0.37500 0.62500 1.00000
  Ge16 Ge 0.25000 0.87500 0.12500 1.00000
  Ge17 Ge 0.00000 0.50000 0.50000 1.00000
  Ge18 Ge 0.87500 0.25000 0.62500 1.00000
  Ge19 Ge 0.62500 0.75000 0.87500 1.00000
  Ge20 Ge 0.87500 0.62500 0.75000 1.00000
  Au1 Au 0.72503 0.13921 0.05914 1.00000
  Au2 Au 0.33412 0.55914 0.41993 1.00000
  Au3 Au 0.94086 0.36079 0.27497 1.00000
  Au4 Au 0.55914 0.22503 0.13921 1.00000
  Au5 Au 0.58582 0.72503 0.66588 1.00000
  Au6 Au 0.94086 0.58007 0.16588 1.00000
  Au7 Au 0.33412 0.77497 0.41418 1.00000
  Au8 Au 0.08007 0.91418 0.13921 1.00000
  Au9 Au 0.58007 0.94086 0.66588 1.00000
  Au10 Au 0.72503 0.58582 0.16588 1.00000
  Au11 Au 0.77497 0.44086 0.36079 1.00000
  Au12 Au 0.83412 0.91993 0.05914 1.00000
  Au13 Au 0.13921 0.72503 0.55914 1.00000
  Au14 Au 0.36079 0.41993 0.08582 1.00000
  Au15 Au 0.08582 0.91993 0.36079 1.00000
  Au16 Au 0.41418 0.13921 0.58007 1.00000
  Au17 Au 0.08582 0.16588 0.22503 1.00000
  Au18 Au 0.44086 0.66588 0.08007 1.00000
  Au19 Au 0.83412 0.91418 0.27497 1.00000
  Au20 Au 0.13921 0.41418 0.08007 1.00000
  Au21 Au 0.36079 0.94086 0.77497 1.00000
  Au22 Au 0.58007 0.63921 0.41418 1.00000
  Au23 Au 0.91993 0.83412 0.55914 1.00000
  Au24 Au 0.77497 0.33412 0.91418 1.00000
  Au25 Au 0.41993 0.36079 0.58582 1.00000
  Au26 Au 0.08007 0.16588 0.44086 1.00000
  Au27 Au 0.22503 0.66588 0.08582 1.00000
  Au28 Au 0.16588 0.08582 0.72503 1.00000
  Au29 Au 0.63921 0.05914 0.22503 1.00000
  Au30 Au 0.86079 0.58582 0.91993 1.00000
  Au31 Au 0.55914 0.33412 0.91993 1.00000
  Au32 Au 0.58582 0.86079 0.41993 1.00000
  Au33 Au 0.91418 0.83412 0.77497 1.00000
  Au34 Au 0.91418 0.08007 0.63921 1.00000
  Au35 Au 0.86079 0.27497 0.44086 1.00000
  Au36 Au 0.16588 0.08007 0.94086 1.00000
  Au37 Au 0.63921 0.58007 0.91418 1.00000
  Au38 Au 0.41993 0.05914 0.33412 1.00000
  Au39 Au 0.27497 0.41418 0.83412 1.00000
  Au40 Au 0.22503 0.55914 0.63921 1.00000
  Au41 Au 0.91993 0.08582 0.86079 1.00000
  Au42 Au 0.66588 0.22503 0.58582 1.00000
  Au43 Au 0.44086 0.77497 0.86079 1.00000
  Au44 Au 0.05914 0.41993 0.83412 1.00000
  Au45 Au 0.41418 0.27497 0.33412 1.00000
  Au46 Au 0.05914 0.63921 0.72503 1.00000
  Au47 Au 0.66588 0.44086 0.58007 1.00000
  Au48 Au 0.27497 0.86079 0.94086 1.00000
Get direct link