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HEAS Data Platform · Materials Science Database

Mg12GaNi6

Alexandria ALEX

Alex-ID: agm006129448 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Mg12GaNi6
Alex-ID
agm006129448
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
332.54
ų
Cell a
7.5594
Å
Cell b
7.5594
Å
Cell c
7.5594
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg12GaNi6
Mg
12.00 · 63.2%
Ga
1.00 · 5.3%
Ni
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
-0.0732
eV/atom
Corrected total energy
-58.2583
eV
Raw total energy
-58.2583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2903
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_242_spg148

Decomposition

MgGaNi Mg2Ni Mg

Computed at

2023-08-25 23:04:28.457249

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: agm006129448).

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 agm006129448
data_agm006129448
_cell_length_a     7.55942
_cell_length_b     7.55942
_cell_length_c     7.55942
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       332.53985
_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 0.28817 0.10526 0.81709 1.00000
  Mg2 Mg 0.28817 0.47107 0.18291 1.00000
  Mg3 Mg 0.71183 0.52893 0.81709 1.00000
  Mg4 Mg 0.71183 0.89474 0.18291 1.00000
  Mg5 Mg 0.10526 0.81709 0.28817 1.00000
  Mg6 Mg 0.47107 0.18291 0.28817 1.00000
  Mg7 Mg 0.52893 0.81709 0.71183 1.00000
  Mg8 Mg 0.89474 0.18291 0.71183 1.00000
  Mg9 Mg 0.81709 0.28817 0.10526 1.00000
  Mg10 Mg 0.18291 0.28817 0.47107 1.00000
  Mg11 Mg 0.81709 0.71183 0.52893 1.00000
  Mg12 Mg 0.18291 0.71183 0.89474 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.36841 0.50000 0.86841 1.00000
  Ni2 Ni 0.63159 0.50000 0.13159 1.00000
  Ni3 Ni 0.50000 0.86841 0.36841 1.00000
  Ni4 Ni 0.50000 0.13159 0.63159 1.00000
  Ni5 Ni 0.86841 0.36841 0.50000 1.00000
  Ni6 Ni 0.13159 0.63159 0.50000 1.00000
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