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MgGe4

Alexandria ALEX

Alex-ID: agm006181762 · Space group: Pm-3m (#221)

Basic Information

Formula
MgGe4
Alex-ID
agm006181762
Elements
2
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
123.22
ų
Cell a
4.9762
Å
Cell b
4.9762
Å
Cell c
4.9762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGe4
Mg
1.00 · 20.0%
Ge
4.00 · 80.0%

Energy & Stability

Energy above hull
0.8740
eV/atom
Formation energy
0.7915
eV/atom
Corrected total energy
-16.1063
eV
Raw total energy
-16.1063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_91_spg221

Decomposition

Mg2Ge Ge

Computed at

2023-09-26 17:43:26

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: agm006181762).

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 agm006181762
data_agm006181762
_cell_length_a     4.97620
_cell_length_b     4.97620
_cell_length_c     4.97620
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.22354
_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 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.50000 1.00000
  Ge3 Ge 0.00000 0.50000 0.50000 1.00000
  Ge4 Ge 0.50000 0.50000 0.00000 1.00000
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