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Mg3Ga

Alexandria ALEX

Alex-ID: agm005542272 · Space group: Pmmn (#59)

Basic Information

Formula
Mg3Ga
Alex-ID
agm005542272
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
165.31
ų
Cell a
5.4590
Å
Cell b
4.8937
Å
Cell c
6.1880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Ga
Mg
6.00 · 75.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.0750
eV/atom
Corrected total energy
-16.2262
eV
Raw total energy
-16.2262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1670_spg59

Decomposition

Mg5Ga2 Mg

Computed at

2023-05-28 17:44:23.584522

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: agm005542272).

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 agm005542272
data_agm005542272
_cell_length_a     5.45897
_cell_length_b     4.89371
_cell_length_c     6.18804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.31087
_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 0.35211 0.50000 0.00000 1.00000
  Mg2 Mg 0.64789 0.00000 0.50000 1.00000
  Mg3 Mg 0.16524 0.00000 0.74957 1.00000
  Mg4 Mg 0.16524 0.00000 0.25043 1.00000
  Mg5 Mg 0.83476 0.50000 0.24957 1.00000
  Mg6 Mg 0.83476 0.50000 0.75043 1.00000
  Ga1 Ga 0.67786 0.00000 0.00000 1.00000
  Ga2 Ga 0.32214 0.50000 0.50000 1.00000
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