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Mg3Zr

Alexandria ALEX

Alex-ID: agm005490963 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Mg3Zr
Alex-ID
agm005490963
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
182.69
ų
Cell a
5.6742
Å
Cell b
5.6742
Å
Cell c
5.6742
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Zr
Mg
6.00 · 75.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2719
eV/atom
Formation energy
0.2581
eV/atom
Corrected total energy
-24.5992
eV
Raw total energy
-24.5992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5316
Total magnetisation
1.4458
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Mg2Zr Mg

Computed at

2023-03-19 01:15:26.270187

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: agm005490963).

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 agm005490963
data_agm005490963
_cell_length_a     5.67424
_cell_length_b     5.67424
_cell_length_c     5.67424
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.69368
_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 0.25000 0.50000 1.00000
  Mg2 Mg 0.00000 0.75000 0.50000 1.00000
  Mg3 Mg 0.25000 0.50000 0.00000 1.00000
  Mg4 Mg 0.50000 0.00000 0.25000 1.00000
  Mg5 Mg 0.50000 0.00000 0.75000 1.00000
  Mg6 Mg 0.75000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
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