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Mg5Ga

Alexandria ALEX

Alex-ID: agm005545683 · Space group: Cmmm (#65)

Basic Information

Formula
Mg5Ga
Alex-ID
agm005545683
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
128.42
ų
Cell a
4.3660
Å
Cell b
4.3829
Å
Cell c
7.0600
Å
α angle
108.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Ga
Mg
5.00 · 83.3%
Ga
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.0481
eV/atom
Corrected total energy
-11.2911
eV
Raw total energy
-11.2911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

Mg5Ga2 Mg

Computed at

2023-05-29 05:15:35.402580

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: agm005545683).

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 agm005545683
data_agm005545683
_cell_length_a     4.36598
_cell_length_b     4.38287
_cell_length_c     7.05997
_cell_angle_alpha  108.08350
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00002
_cell_volume       128.42319
_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 0.50000 0.66315 0.32630 1.00000
  Mg2 Mg 0.00000 0.83827 0.67654 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 1.00000 0.16173 0.32346 1.00000
  Mg5 Mg 0.50000 0.33685 0.67370 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
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