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Mg3Sc4

Alexandria ALEX

Alex-ID: agm007908962 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Sc4
Alex-ID
agm007908962
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.54
ų
Cell a
7.0098
Å
Cell b
7.0098
Å
Cell c
7.9339
Å
α angle
70.62
°
β angle
109.38
°
γ angle
152.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Sc4
Mg
3.00 · 42.9%
Sc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.0169
eV/atom
Corrected total energy
-30.2283
eV
Raw total energy
-30.2283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.8659
Total magnetisation
0.3949
μB

Additional Information

Prototype ID

A3B4_1_spg2

Decomposition

Mg2Sc3 MgSc

Computed at

2025-05-19 12:31:03

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: agm007908962).

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 agm007908962
data_agm007908962
_cell_length_a     7.00978
_cell_length_b     7.00978
_cell_length_c     7.93386
_cell_angle_alpha  70.61800
_cell_angle_beta   109.38200
_cell_angle_gamma  152.96800
_cell_volume       166.54026
_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 0.50000 1.00000
  Mg2 Mg 0.85374 0.14626 0.06202 1.00000
  Mg3 Mg 0.14626 0.85374 0.93798 1.00000
  Sc1 Sc 0.43003 0.56997 0.78342 1.00000
  Sc2 Sc 0.56997 0.43003 0.21658 1.00000
  Sc3 Sc 0.71319 0.28681 0.63502 1.00000
  Sc4 Sc 0.28681 0.71319 0.36498 1.00000
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