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HEAS Data Platform · Materials Science Database

Mg3ZnGa

Alexandria ALEX

Alex-ID: agm005780331 · Space group: C2/m (#12)

Basic Information

Formula
Mg3ZnGa
Alex-ID
agm005780331
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.40
ų
Cell a
4.4373
Å
Cell b
5.3912
Å
Cell c
9.7021
Å
α angle
106.18
°
β angle
90.00
°
γ angle
114.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3ZnGa
Mg
6.00 · 60.0%
Zn
2.00 · 20.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.0869
eV/atom
Corrected total energy
-19.0519
eV
Raw total energy
-19.0519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
2.8437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6769_spg12

Decomposition

Mg2Ga MgZn

Computed at

2023-07-04 16:06:30.344829

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: agm005780331).

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 agm005780331
data_agm005780331
_cell_length_a     4.43729
_cell_length_b     5.39116
_cell_length_c     9.70208
_cell_angle_alpha  106.18214
_cell_angle_beta   90.00000
_cell_angle_gamma  114.30126
_cell_volume       201.39729
_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 0.09351 0.18702 0.40068 1.00000
  Mg2 Mg 0.90649 0.81298 0.59932 1.00000
  Mg3 Mg 0.40096 0.80191 0.09908 1.00000
  Mg4 Mg 0.59904 0.19809 0.90092 1.00000
  Mg5 Mg 0.25251 0.50503 0.74355 1.00000
  Mg6 Mg 0.74749 0.49497 0.25645 1.00000
  Zn1 Zn 0.61040 0.22079 0.60738 1.00000
  Zn2 Zn 0.38960 0.77921 0.39262 1.00000
  Ga1 Ga 0.88700 0.77399 0.88755 1.00000
  Ga2 Ga 0.11300 0.22601 0.11245 1.00000
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