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Mg(Sc2Zn)2

Alexandria ALEX

Alex-ID: agm006012575 · Space group: R-3m (#166)

Basic Information

Formula
Mg(Sc2Zn)2
Alex-ID
agm006012575
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
146.13
ų
Cell a
4.8298
Å
Cell b
4.8298
Å
Cell c
7.7526
Å
α angle
71.85
°
β angle
71.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Sc2Zn)2
Mg
1.00 · 14.3%
Sc
4.00 · 57.1%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
-0.1183
eV/atom
Corrected total energy
-30.3053
eV
Raw total energy
-30.3053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_564_spg166

Decomposition

MgSc3Zn2 Mg3Sc Sc2Zn

Computed at

2023-10-13 19:34:14

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: agm006012575).

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 agm006012575
data_agm006012575
_cell_length_a     4.82978
_cell_length_b     4.82978
_cell_length_c     7.75264
_cell_angle_alpha  71.85080
_cell_angle_beta   71.85080
_cell_angle_gamma  60.00000
_cell_volume       146.13408
_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 0.00000 1.00000
  Sc1 Sc 0.85558 0.85558 0.43325 1.00000
  Sc2 Sc 0.14442 0.14442 0.56675 1.00000
  Sc3 Sc 0.59184 0.59184 0.22447 1.00000
  Sc4 Sc 0.40816 0.40816 0.77553 1.00000
  Zn1 Zn 0.72918 0.72918 0.81247 1.00000
  Zn2 Zn 0.27082 0.27082 0.18753 1.00000
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