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Mg3Sc2

Alexandria ALEX

Alex-ID: agm005506916 · Space group: Fdd2 (#43)

Basic Information

Formula
Mg3Sc2
Alex-ID
agm005506916
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
235.84
ų
Cell a
15.1552
Å
Cell b
14.2641
Å
Cell c
5.5720
Å
α angle
88.26
°
β angle
70.18
°
γ angle
21.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Sc2
Mg
6.00 · 60.0%
Sc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
0.0372
eV/atom
Corrected total energy
-34.5220
eV
Raw total energy
-34.5220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0335
eV
DOS at Fermi level
7.0534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_675_spg43

Decomposition

Mg3Sc MgSc

Computed at

2023-03-20 08:53:18.407395

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: agm005506916).

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 agm005506916
data_agm005506916
_cell_length_a     15.15523
_cell_length_b     14.26412
_cell_length_c     5.57199
_cell_angle_alpha  88.25839
_cell_angle_beta   70.18062
_cell_angle_gamma  21.56099
_cell_volume       235.83726
_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 0.70442 0.49482 0.33542 1.00000
  Mg2 Mg 0.46534 0.33542 0.49482 1.00000
  Mg3 Mg 0.75518 0.54558 0.78466 1.00000
  Mg4 Mg 0.91458 0.78466 0.54558 1.00000
  Mg5 Mg 0.00478 0.99522 0.99522 1.00000
  Mg6 Mg 0.25478 0.24522 0.24522 1.00000
  Sc1 Sc 0.22372 0.87369 0.30085 1.00000
  Sc2 Sc 0.60174 0.30085 0.87369 1.00000
  Sc3 Sc 0.37631 0.02628 0.64826 1.00000
  Sc4 Sc 0.94915 0.64826 0.02628 1.00000
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