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MgGe3

Alexandria ALEX

Alex-ID: agm002160656 · Space group: P6_3/mmc (#194)

Basic Information

Formula
MgGe3
Alex-ID
agm002160656
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
156.28
ų
Cell a
5.2858
Å
Cell b
5.8432
Å
Cell c
5.8432
Å
α angle
59.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGe3
Ge
6.00 · 75.0%
Mg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2158
eV/atom
Formation energy
0.1128
eV/atom
Corrected total energy
-29.9911
eV
Raw total energy
-29.9911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
3.1776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Mg2Ge Ge

Computed at

2018-05-29 20:44:13

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: agm002160656).

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 agm002160656
data_agm002160656
_cell_length_a     5.28578
_cell_length_b     5.84318
_cell_length_c     5.84318
_cell_angle_alpha  59.99444
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.28386
_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 0.67413 0.16279 1.00000
  Ge2 Ge 0.75000 0.16304 0.16304 1.00000
  Ge3 Ge 0.75000 0.16280 0.67412 1.00000
  Ge4 Ge 0.25000 0.83720 0.32585 1.00000
  Ge5 Ge 0.25000 0.83696 0.83699 1.00000
  Ge6 Ge 0.25000 0.32589 0.83719 1.00000
  Mg1 Mg 0.75000 0.66652 0.66652 1.00000
  Mg2 Mg 0.25000 0.33345 0.33350 1.00000
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