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HEAS Data Platform · Materials Science Database

MgGa5Ni6

Alexandria ALEX

Alex-ID: agm006137993 · Space group: Cmmm (#65)

Basic Information

Formula
MgGa5Ni6
Alex-ID
agm006137993
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
151.57
ų
Cell a
4.1069
Å
Cell b
5.9673
Å
Cell c
6.5166
Å
α angle
90.00
°
β angle
71.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGa5Ni6
Ni
6.00 · 50.0%
Mg
1.00 · 8.3%
Ga
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-0.3679
eV/atom
Corrected total energy
-55.8597
eV
Raw total energy
-55.8597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

GaNi Mg2GaNi3

Computed at

2023-09-01 02:02:21.883215

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: agm006137993).

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 agm006137993
data_agm006137993
_cell_length_a     4.10688
_cell_length_b     5.96734
_cell_length_c     6.51659
_cell_angle_alpha  90.00000
_cell_angle_beta   71.63255
_cell_angle_gamma  89.99997
_cell_volume       151.56693
_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
  Ni1 Ni 0.82595 0.74733 0.34811 1.00000
  Ni2 Ni 0.82595 0.25267 0.34811 1.00000
  Ni3 Ni 0.50000 0.26759 0.00000 1.00000
  Ni4 Ni 0.50000 0.73241 1.00000 1.00000
  Ni5 Ni 0.17405 0.74733 0.65189 1.00000
  Ni6 Ni 0.17405 0.25267 0.65189 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.66541 0.50000 0.66918 1.00000
  Ga2 Ga 0.33903 0.00000 0.32194 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.66097 1.00000 0.67806 1.00000
  Ga5 Ga 0.33459 0.50000 0.33082 1.00000
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