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Mg4Ni7Ge6

Alexandria ALEX

Alex-ID: agm016490948 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Mg4Ni7Ge6
Alex-ID
agm016490948
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
243.14
ų
Cell a
6.8102
Å
Cell b
6.8102
Å
Cell c
6.8102
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Ni7Ge6
Mg
4.00 · 23.5%
Ni
7.00 · 41.2%
Ge
6.00 · 35.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3746
eV/atom
Corrected total energy
-80.9387
eV
Raw total energy
-80.9387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0836
eV
DOS at Fermi level
5.0541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B6C7_21_spg8

Decomposition

Mg4Ni7Ge6

Computed at

2024-12-22 08:35:13

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: agm016490948).

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 agm016490948
data_agm016490948
_cell_length_a     6.81015
_cell_length_b     6.81015
_cell_length_c     6.81015
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       243.13576
_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 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.25000 0.75000 1.00000
  Ni2 Ni 0.75000 0.50000 0.25000 1.00000
  Ni3 Ni 0.75000 0.25000 0.50000 1.00000
  Ni4 Ni 0.25000 0.50000 0.75000 1.00000
  Ni5 Ni 0.50000 0.75000 0.25000 1.00000
  Ni6 Ni 0.25000 0.75000 0.50000 1.00000
  Ni7 Ni 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.68405 0.68405 1.00000
  Ge2 Ge 0.68405 0.00000 0.68405 1.00000
  Ge3 Ge 0.31595 0.31595 0.00000 1.00000
  Ge4 Ge 0.00000 0.31595 0.31595 1.00000
  Ge5 Ge 0.31595 0.00000 0.31595 1.00000
  Ge6 Ge 0.68405 0.68405 0.00000 1.00000
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