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Mg7Zr

Alexandria ALEX

Alex-ID: agm005247104 · Space group: P-6m2 (#187)

Basic Information

Formula
Mg7Zr
Alex-ID
agm005247104
Elements
2
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
181.73
ų
Cell a
6.4492
Å
Cell b
6.4492
Å
Cell c
5.0454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg7Zr
Mg
7.00 · 87.5%
Zr
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
0.0507
eV/atom
Corrected total energy
-19.3048
eV
Raw total energy
-19.3048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.8437
Total magnetisation
0.2100
μB

Additional Information

Prototype ID

AB7_64_spg187

Decomposition

Mg2Zr Mg

Computed at

2023-04-21 01:32:06.861914

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: agm005247104).

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 agm005247104
data_agm005247104
_cell_length_a     6.44920
_cell_length_b     6.44920
_cell_length_c     5.04536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       181.73284
_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 0.49749 0.99497 0.50000 1.00000
  Mg2 Mg 0.00503 0.50251 0.50000 1.00000
  Mg3 Mg 0.49749 0.50251 0.50000 1.00000
  Mg4 Mg 0.16270 0.83730 0.00000 1.00000
  Mg5 Mg 0.67459 0.83730 0.00000 1.00000
  Mg6 Mg 0.16270 0.32541 0.00000 1.00000
  Mg7 Mg 0.66667 0.33333 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
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