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Mg(Sc2Ni)6

Alexandria ALEX

Alex-ID: agm006129591 · Space group: Im-3 (#204)

Basic Information

Formula
Mg(Sc2Ni)6
Alex-ID
agm006129591
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
375.72
ų
Cell a
7.8734
Å
Cell b
7.8734
Å
Cell c
7.8734
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Sc2Ni)6
Mg
1.00 · 5.3%
Sc
12.00 · 63.2%
Ni
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.2994
eV/atom
Corrected total energy
-117.9652
eV
Raw total energy
-117.9651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.9469
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB6C12_79_spg148

Decomposition

Sc2Ni Mg5Sc9Ni4 ScNi

Computed at

2023-08-25 23:48:54.817137

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: agm006129591).

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 agm006129591
data_agm006129591
_cell_length_a     7.87337
_cell_length_b     7.87337
_cell_length_c     7.87337
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       375.71679
_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 0.00000 1.00000
  Sc1 Sc 0.29899 0.11076 0.81177 1.00000
  Sc2 Sc 0.29899 0.48722 0.18823 1.00000
  Sc3 Sc 0.70101 0.51278 0.81177 1.00000
  Sc4 Sc 0.70101 0.88924 0.18823 1.00000
  Sc5 Sc 0.11076 0.81177 0.29899 1.00000
  Sc6 Sc 0.48722 0.18823 0.29899 1.00000
  Sc7 Sc 0.51278 0.81177 0.70101 1.00000
  Sc8 Sc 0.88924 0.18823 0.70101 1.00000
  Sc9 Sc 0.81177 0.29899 0.11076 1.00000
  Sc10 Sc 0.18823 0.29899 0.48722 1.00000
  Sc11 Sc 0.81177 0.70101 0.51278 1.00000
  Sc12 Sc 0.18823 0.70101 0.88924 1.00000
  Ni1 Ni 0.37002 0.50000 0.87002 1.00000
  Ni2 Ni 0.62998 0.50000 0.12998 1.00000
  Ni3 Ni 0.50000 0.87002 0.37002 1.00000
  Ni4 Ni 0.50000 0.12998 0.62998 1.00000
  Ni5 Ni 0.87002 0.37002 0.50000 1.00000
  Ni6 Ni 0.12998 0.62998 0.50000 1.00000
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