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Mg3ScNi2

Alexandria ALEX

Alex-ID: agm017281977 · Space group: C2/m (#12)

Basic Information

Formula
Mg3ScNi2
Alex-ID
agm017281977
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.95
ų
Cell a
8.4089
Å
Cell b
8.4089
Å
Cell c
9.7025
Å
α angle
58.48
°
β angle
121.52
°
γ angle
158.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3ScNi2
Mg
6.00 · 50.0%
Sc
2.00 · 16.7%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-0.1985
eV/atom
Corrected total energy
-47.7481
eV
Raw total energy
-47.7481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
7.1736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_865_spg12

Decomposition

Mg3(ScNi)2 Mg2Ni ScNi2

Computed at

2025-04-14 03:49:11

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: agm017281977).

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 agm017281977
data_agm017281977
_cell_length_a     8.40888
_cell_length_b     8.40888
_cell_length_c     9.70248
_cell_angle_alpha  58.48089
_cell_angle_beta   121.51911
_cell_angle_gamma  158.60044
_cell_volume       211.95229
_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 0.77072 0.22928 0.17154 1.00000
  Mg2 Mg 0.07686 0.92314 0.90545 1.00000
  Mg3 Mg 0.38887 0.61113 0.78389 1.00000
  Mg4 Mg 0.61113 0.38887 0.21611 1.00000
  Mg5 Mg 0.92314 0.07686 0.09455 1.00000
  Mg6 Mg 0.22928 0.77072 0.82846 1.00000
  Sc1 Sc 0.08856 0.91144 0.47073 1.00000
  Sc2 Sc 0.91144 0.08856 0.52927 1.00000
  Ni1 Ni 0.57030 0.42970 0.67223 1.00000
  Ni2 Ni 0.42970 0.57030 0.32777 1.00000
  Ni3 Ni 0.25922 0.74078 0.40786 1.00000
  Ni4 Ni 0.74078 0.25922 0.59214 1.00000
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