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Mg4Zr

Alexandria ALEX

Alex-ID: agm005526331 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Mg4Zr
Alex-ID
agm005526331
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
465.53
ų
Cell a
8.4565
Å
Cell b
8.4565
Å
Cell c
8.4565
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Zr
Mg
16.00 · 80.0%
Zr
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3138
eV/atom
Formation energy
0.3027
eV/atom
Corrected total energy
-53.6516
eV
Raw total energy
-53.6516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6569
Total magnetisation
0.0035
μB

Additional Information

Prototype ID

AB4_41_spg217

Decomposition

Mg2Zr Mg

Computed at

2023-08-23 02:36:13

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: agm005526331).

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 agm005526331
data_agm005526331
_cell_length_a     8.45646
_cell_length_b     8.45646
_cell_length_c     8.45646
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       465.52591
_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 0.78264 0.00000 0.00000 1.00000
  Mg2 Mg 1.00000 0.78264 1.00000 1.00000
  Mg3 Mg 1.00000 1.00000 0.78264 1.00000
  Mg4 Mg 0.21736 0.21736 0.21736 1.00000
  Mg5 Mg 0.00000 0.34389 0.34389 1.00000
  Mg6 Mg 1.00000 0.65611 0.65611 1.00000
  Mg7 Mg 0.65611 1.00000 0.65611 1.00000
  Mg8 Mg 0.34389 0.00000 0.34389 1.00000
  Mg9 Mg 0.65611 0.65611 1.00000 1.00000
  Mg10 Mg 0.34389 0.34389 0.00000 1.00000
  Mg11 Mg 0.50000 0.25000 0.75002 1.00000
  Mg12 Mg 0.50000 0.74998 0.25000 1.00000
  Mg13 Mg 0.25000 0.50000 0.74998 1.00000
  Mg14 Mg 0.75002 0.50000 0.25000 1.00000
  Mg15 Mg 0.74998 0.25000 0.50000 1.00000
  Mg16 Mg 0.25000 0.75002 0.50000 1.00000
  Zr1 Zr 0.42199 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.42199 0.00000 1.00000
  Zr3 Zr 0.00000 0.00000 0.42199 1.00000
  Zr4 Zr 0.57801 0.57801 0.57801 1.00000
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