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Mg6Zr

Alexandria ALEX

Alex-ID: agm005405948 · Space group: Im-3m (#229)

Basic Information

Formula
Mg6Zr
Alex-ID
agm005405948
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
216.37
ų
Cell a
6.5505
Å
Cell b
6.5505
Å
Cell c
6.5505
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6Zr
Mg
6.00 · 85.7%
Zr
1.00 · 14.3%

Energy & Stability

Energy above hull
1.1191
eV/atom
Formation energy
1.1112
eV/atom
Corrected total energy
-10.3372
eV
Raw total energy
-10.3372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4505
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Mg2Zr Mg

Computed at

2022-12-15 23:08:23.873104

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: agm005405948).

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 agm005405948
data_agm005405948
_cell_length_a     6.55046
_cell_length_b     6.55046
_cell_length_c     6.55046
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       216.36797
_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 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.50000 0.75000 0.25000 1.00000
  Mg3 Mg 0.25000 0.50000 0.75000 1.00000
  Mg4 Mg 0.75000 0.25000 0.50000 1.00000
  Mg5 Mg 0.50000 0.25000 0.75000 1.00000
  Mg6 Mg 0.75000 0.50000 0.25000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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