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Mg3Zn5Ga2

Alexandria ALEX

Alex-ID: agm003344487 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Mg3Zn5Ga2
Alex-ID
agm003344487
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
370.55
ų
Cell a
5.6393
Å
Cell b
8.6089
Å
Cell c
8.6089
Å
α angle
89.83
°
β angle
70.88
°
γ angle
70.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Zn5Ga2
Mg
6.00 · 30.0%
Zn
10.00 · 50.0%
Ga
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-0.0118
eV/atom
Corrected total energy
-34.7022
eV
Raw total energy
-34.7022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0396
eV
DOS at Fermi level
8.2045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_99_spg72

Decomposition

MgZn2 Mg2Ga5 Zn

Computed at

2022-02-02 09:36:38.220306

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: agm003344487).

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 agm003344487
data_agm003344487
_cell_length_a     5.63926
_cell_length_b     8.60887
_cell_length_c     8.60887
_cell_angle_alpha  89.82809
_cell_angle_beta   70.88133
_cell_angle_gamma  70.88130
_cell_volume       370.55252
_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 0.00000 0.00000 1.00000
  Mg2 Mg 0.75000 0.00000 0.00000 1.00000
  Mg3 Mg 0.38280 0.35594 0.87845 1.00000
  Mg4 Mg 0.61720 0.64406 0.12155 1.00000
  Mg5 Mg 0.88280 0.87845 0.35594 1.00000
  Mg6 Mg 0.11720 0.12155 0.64406 1.00000
  Zn1 Zn 0.25000 0.50000 0.50000 1.00000
  Zn2 Zn 0.75000 0.50000 0.50000 1.00000
  Zn3 Zn 0.50885 0.74115 0.74115 1.00000
  Zn4 Zn 0.99115 0.25885 0.25885 1.00000
  Zn5 Zn 0.49115 0.25885 0.25885 1.00000
  Zn6 Zn 0.00885 0.74115 0.74115 1.00000
  Zn7 Zn 0.12352 0.52348 0.22948 1.00000
  Zn8 Zn 0.87648 0.47652 0.77052 1.00000
  Zn9 Zn 0.62352 0.22948 0.52348 1.00000
  Zn10 Zn 0.37648 0.77052 0.47652 1.00000
  Ga1 Ga 0.14254 0.70693 0.00798 1.00000
  Ga2 Ga 0.85746 0.29307 0.99202 1.00000
  Ga3 Ga 0.64254 0.00798 0.70693 1.00000
  Ga4 Ga 0.35746 0.99202 0.29307 1.00000
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