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Mg2Zn4Ga3

Alexandria ALEX

Alex-ID: agm005658919 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Zn4Ga3
Alex-ID
agm005658919
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.12
ų
Cell a
5.3566
Å
Cell b
4.0853
Å
Cell c
8.3896
Å
α angle
104.99
°
β angle
107.13
°
γ angle
66.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zn4Ga3
Mg
2.00 · 22.2%
Zn
4.00 · 44.4%
Ga
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.0520
eV/atom
Corrected total energy
-17.8584
eV
Raw total energy
-17.8584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1081_spg12

Decomposition

MgZn2 Mg2Ga5 Zn

Computed at

2023-06-27 10:41:06.423056

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: agm005658919).

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 agm005658919
data_agm005658919
_cell_length_a     5.35664
_cell_length_b     4.08526
_cell_length_c     8.38962
_cell_angle_alpha  104.98928
_cell_angle_beta   107.12999
_cell_angle_gamma  66.79624
_cell_volume       159.11687
_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 0.72274 0.50674 0.73684 1.00000
  Mg2 Mg 0.27726 0.49326 0.26316 1.00000
  Zn1 Zn 0.38132 0.26293 0.90805 1.00000
  Zn2 Zn 0.86435 0.21271 0.28528 1.00000
  Zn3 Zn 0.13565 0.78729 0.71472 1.00000
  Zn4 Zn 0.61868 0.73707 0.09195 1.00000
  Ga1 Ga 0.72907 0.86552 0.44510 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.27093 0.13448 0.55490 1.00000
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