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Mg8Ge4N

Alexandria ALEX

Alex-ID: agm097723916 · Space group: Pm (#6)

Basic Information

Formula
Mg8Ge4N
Alex-ID
agm097723916
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
256.16
ų
Cell a
3.5577
Å
Cell b
9.4090
Å
Cell c
8.6958
Å
α angle
61.64
°
β angle
89.99
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8Ge4N
Mg
8.00 · 61.5%
Ge
4.00 · 30.8%
N
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1723
eV/atom
Formation energy
-0.2085
eV/atom
Corrected total energy
-41.8887
eV
Raw total energy
-41.8887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1356_spg6

Decomposition

Mg3N2 Mg2Ge Ge

Computed at

2025-06-17 16:42:36

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: agm097723916).

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 agm097723916
data_agm097723916
_cell_length_a     3.55769
_cell_length_b     9.40903
_cell_length_c     8.69583
_cell_angle_alpha  61.64333
_cell_angle_beta   89.99087
_cell_angle_gamma  89.98490
_cell_volume       256.15960
_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 0.57699 0.04775 0.16509 1.00000
  Mg2 Mg 0.57686 0.56396 0.25783 1.00000
  Mg3 Mg 0.57778 0.78541 0.66181 1.00000
  Mg4 Mg 0.57654 0.18264 0.56386 1.00000
  Mg5 Mg 0.07708 0.76681 0.34923 1.00000
  Mg6 Mg 0.07661 0.31785 0.19326 1.00000
  Mg7 Mg 0.57617 0.41744 0.83885 1.00000
  Mg8 Mg 0.57658 0.88311 0.95106 1.00000
  Ge1 Ge 0.07662 0.16362 0.85057 1.00000
  Ge2 Ge 0.07809 0.62410 0.94527 1.00000
  Ge3 Ge 0.07607 0.42783 0.56244 1.00000
  Ge4 Ge 0.07747 0.01580 0.44515 1.00000
  N1 N 0.57715 0.80366 0.21560 1.00000
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