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Mg2In3Ge2

Alexandria ALEX

Alex-ID: agm008979441 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mg2In3Ge2
Alex-ID
agm008979441
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.57
ų
Cell a
5.1700
Å
Cell b
5.1700
Å
Cell c
8.6282
Å
α angle
101.53
°
β angle
101.53
°
γ angle
47.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In3Ge2
Mg
2.00 · 28.6%
In
3.00 · 42.9%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
0.0273
eV/atom
Corrected total energy
-20.5420
eV
Raw total energy
-20.5420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Ge In Mg2Ge

Computed at

2024-03-06 15:59:06.850560

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: agm008979441).

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 agm008979441
data_agm008979441
_cell_length_a     5.17004
_cell_length_b     5.17004
_cell_length_c     8.62824
_cell_angle_alpha  101.52932
_cell_angle_beta   101.52932
_cell_angle_gamma  47.74221
_cell_volume       166.56594
_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 0.12484 0.12484 0.40516 1.00000
  Mg2 Mg 0.87516 0.87516 0.59484 1.00000
  In1 In 0.26547 0.26547 0.83949 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.73453 0.73453 0.16051 1.00000
  Ge1 Ge 0.58838 0.58838 0.64660 1.00000
  Ge2 Ge 0.41162 0.41162 0.35340 1.00000
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