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Mg5Zn4

Alexandria ALEX

Alex-ID: agm012885384 · Space group: Fmmm (#69)

Basic Information

Formula
Mg5Zn4
Alex-ID
agm012885384
Elements
2
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
178.33
ų
Cell a
8.0564
Å
Cell b
6.9345
Å
Cell c
5.7273
Å
α angle
78.39
°
β angle
57.47
°
γ angle
44.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Zn4
Mg
5.00 · 55.6%
Zn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
0.0503
eV/atom
Corrected total energy
-12.6328
eV
Raw total energy
-12.6328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0819
eV
DOS at Fermi level
3.3417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_49_spg139

Decomposition

Mg2Zn MgZn

Computed at

2024-05-29 18:57:30.954387

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: agm012885384).

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 agm012885384
data_agm012885384
_cell_length_a     8.05638
_cell_length_b     6.93454
_cell_length_c     5.72726
_cell_angle_alpha  78.39114
_cell_angle_beta   57.47352
_cell_angle_gamma  44.13534
_cell_volume       178.32683
_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 0.37405 0.37405 0.62595 1.00000
  Mg2 Mg 0.62595 0.62595 0.37405 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.00000 0.00000 0.00000 1.00000
  Mg5 Mg 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.33578 0.03528 0.96472 1.00000
  Zn2 Zn 0.03528 0.33578 0.66422 1.00000
  Zn3 Zn 0.66422 0.96472 0.03528 1.00000
  Zn4 Zn 0.96472 0.66422 0.33578 1.00000
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