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Mg(Zr3Sc)2

Alexandria ALEX

Alex-ID: agm005659928 · Space group: Immm (#71)

Basic Information

Formula
Mg(Zr3Sc)2
Alex-ID
agm005659928
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
222.93
ų
Cell a
5.2503
Å
Cell b
5.9426
Å
Cell c
8.1715
Å
α angle
111.32
°
β angle
108.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Zr3Sc)2
Mg
1.00 · 11.1%
Zr
6.00 · 66.7%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4498
eV/atom
Formation energy
0.4134
eV/atom
Corrected total energy
-61.8257
eV
Raw total energy
-61.8257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
11.2802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_686_spg71

Decomposition

Mg2ZrSc Zr5Sc Zr3Sc

Computed at

2023-07-08 16:56:02.276821

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: agm005659928).

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 agm005659928
data_agm005659928
_cell_length_a     5.25031
_cell_length_b     5.94260
_cell_length_c     8.17146
_cell_angle_alpha  111.32265
_cell_angle_beta   108.73911
_cell_angle_gamma  90.00000
_cell_volume       222.93129
_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 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.80234 0.55224 0.60468 1.00000
  Zr2 Zr 0.19766 0.44776 0.39532 1.00000
  Zr3 Zr 0.19766 0.94756 0.39532 1.00000
  Zr4 Zr 0.00000 0.24193 0.00000 1.00000
  Zr5 Zr 1.00000 0.75807 1.00000 1.00000
  Zr6 Zr 0.80234 0.05244 0.60468 1.00000
  Sc1 Sc 0.60681 0.10681 0.21362 1.00000
  Sc2 Sc 0.39319 0.89319 0.78638 1.00000
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