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Mg3Sc2Zn

Alexandria ALEX

Alex-ID: agm034221073 · Space group: Cmmm (#65)

Basic Information

Formula
Mg3Sc2Zn
Alex-ID
agm034221073
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
260.52
ų
Cell a
7.4621
Å
Cell b
7.4621
Å
Cell c
8.0207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Sc2Zn
Mg
6.00 · 50.0%
Sc
4.00 · 33.3%
Zn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.0423
eV/atom
Corrected total energy
-37.9582
eV
Raw total energy
-37.9582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
11.2361
Total magnetisation
0.8297
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Mg3Sc ScZn

Computed at

2025-04-14 03:12:58

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: agm034221073).

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 agm034221073
data_agm034221073
_cell_length_a     7.46208
_cell_length_b     7.46208
_cell_length_c     8.02069
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.31515
_cell_volume       260.52107
_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 0.32467 0.67533 0.28223 1.00000
  Mg2 Mg 0.00000 0.00000 0.74548 1.00000
  Mg3 Mg 0.67533 0.32467 0.71777 1.00000
  Mg4 Mg 0.32467 0.67533 0.71777 1.00000
  Mg5 Mg 0.67533 0.32467 0.28223 1.00000
  Mg6 Mg 0.00000 0.00000 0.25452 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.83343 0.16657 0.00000 1.00000
  Sc4 Sc 0.16657 0.83343 0.00000 1.00000
  Zn1 Zn 0.85775 0.14225 0.50000 1.00000
  Zn2 Zn 0.14225 0.85775 0.50000 1.00000
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