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Mg2Sc

Alexandria ALEX

Alex-ID: agm005248930 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Sc
Alex-ID
agm005248930
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.78
ų
Cell a
6.1867
Å
Cell b
6.1867
Å
Cell c
7.6515
Å
α angle
75.69
°
β angle
75.69
°
γ angle
29.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Sc
Mg
4.00 · 66.7%
Sc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.0215
eV/atom
Corrected total energy
-19.1704
eV
Raw total energy
-19.1704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
5.1190
Total magnetisation
0.5983
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Mg3Sc MgSc

Computed at

2023-04-20 21:05:23.396725

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: agm005248930).

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 agm005248930
data_agm005248930
_cell_length_a     6.18671
_cell_length_b     6.18671
_cell_length_c     7.65146
_cell_angle_alpha  75.69440
_cell_angle_beta   75.69440
_cell_angle_gamma  29.81806
_cell_volume       140.78398
_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 0.02950 0.02950 0.69289 1.00000
  Mg2 Mg 0.30500 0.30500 0.64250 1.00000
  Mg3 Mg 0.69500 0.69500 0.35750 1.00000
  Mg4 Mg 0.97050 0.97050 0.30711 1.00000
  Sc1 Sc 0.36212 0.36212 0.02564 1.00000
  Sc2 Sc 0.63788 0.63788 0.97436 1.00000
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