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Mg5(Sc2Ni)2

Alexandria ALEX

Alex-ID: agm005658805 · Space group: P2/m (#10)

Basic Information

Formula
Mg5(Sc2Ni)2
Alex-ID
agm005658805
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
235.27
ų
Cell a
3.3038
Å
Cell b
7.6680
Å
Cell c
9.3178
Å
α angle
94.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(Sc2Ni)2
Mg
5.00 · 45.5%
Sc
4.00 · 36.4%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-47.1676
eV
Raw total energy
-47.1676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
8.4684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Mg3Sc Mg3(ScNi)2 Mg5Sc9Ni4

Computed at

2023-06-22 03:32:49.965241

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: agm005658805).

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 agm005658805
data_agm005658805
_cell_length_a     3.30376
_cell_length_b     7.66803
_cell_length_c     9.31779
_cell_angle_alpha  94.66033
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.27024
_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 0.54141 0.33487 1.00000
  Mg2 Mg 0.00000 0.16714 0.14071 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.00000 0.83286 0.85929 1.00000
  Mg5 Mg 0.00000 0.45859 0.66513 1.00000
  Sc1 Sc 0.50000 0.80548 0.55567 1.00000
  Sc2 Sc 0.50000 0.17371 0.83217 1.00000
  Sc3 Sc 0.50000 0.19452 0.44433 1.00000
  Sc4 Sc 0.50000 0.82629 0.16783 1.00000
  Ni1 Ni 0.00000 0.06908 0.63450 1.00000
  Ni2 Ni 0.00000 0.93092 0.36550 1.00000
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