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MgGe6

Alexandria ALEX

Alex-ID: agm005404656 · Space group: Im-3m (#229)

Basic Information

Formula
MgGe6
Alex-ID
agm005404656
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
177.93
ų
Cell a
6.1370
Å
Cell b
6.1370
Å
Cell c
6.1370
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGe6
Mg
1.00 · 14.3%
Ge
6.00 · 85.7%

Energy & Stability

Energy above hull
0.2982
eV/atom
Formation energy
0.2393
eV/atom
Corrected total energy
-27.6233
eV
Raw total energy
-27.6233
eV

Electronic Structure

Indirect band gap
0.1201
eV
Direct band gap
0.2768
eV
DOS at Fermi level
1.5071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Mg2Ge Ge

Computed at

2022-12-15 23:04:41.404906

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: agm005404656).

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 agm005404656
data_agm005404656
_cell_length_a     6.13704
_cell_length_b     6.13704
_cell_length_c     6.13704
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       177.93232
_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 0.25000 0.75000 0.50000 1.00000
  Ge2 Ge 0.50000 0.75000 0.25000 1.00000
  Ge3 Ge 0.25000 0.50000 0.75000 1.00000
  Ge4 Ge 0.75000 0.25000 0.50000 1.00000
  Ge5 Ge 0.50000 0.25000 0.75000 1.00000
  Ge6 Ge 0.75000 0.50000 0.25000 1.00000
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