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Mg2Zn3

Alexandria ALEX

Alex-ID: agm005507350 · Space group: Fdd2 (#43)

Basic Information

Formula
Mg2Zn3
Alex-ID
agm005507350
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
183.64
ų
Cell a
9.2315
Å
Cell b
8.5504
Å
Cell c
5.0585
Å
α angle
81.04
°
β angle
66.19
°
γ angle
32.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zn3
Mg
4.00 · 40.0%
Zn
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.0587
eV/atom
Corrected total energy
-14.6345
eV
Raw total energy
-14.6345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.0801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

MgZn Mg4Zn7

Computed at

2023-03-20 07:16:03.907745

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: agm005507350).

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 agm005507350
data_agm005507350
_cell_length_a     9.23154
_cell_length_b     8.55045
_cell_length_c     5.05851
_cell_angle_alpha  81.03697
_cell_angle_beta   66.19305
_cell_angle_gamma  32.76998
_cell_volume       183.63702
_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 0.52393 0.39188 0.81711 1.00000
  Mg2 Mg 0.26708 0.81711 0.39188 1.00000
  Mg3 Mg 0.85812 0.72607 0.98292 1.00000
  Mg4 Mg 0.43289 0.98292 0.72607 1.00000
  Zn1 Zn 0.43972 0.30861 0.41174 1.00000
  Zn2 Zn 0.83994 0.41174 0.30861 1.00000
  Zn3 Zn 0.94139 0.81028 0.41006 1.00000
  Zn4 Zn 0.83826 0.41006 0.81028 1.00000
  Zn5 Zn 0.92934 0.07066 0.07066 1.00000
  Zn6 Zn 0.17934 0.32066 0.32066 1.00000
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