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Mg8Ga

Alexandria ALEX

Alex-ID: agm003300529 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg8Ga
Alex-ID
agm003300529
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
197.53
ų
Cell a
4.3659
Å
Cell b
7.0718
Å
Cell c
7.0718
Å
α angle
84.53
°
β angle
72.02
°
γ angle
72.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8Ga
Mg
8.00 · 88.9%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.0280
eV/atom
Corrected total energy
-16.0384
eV
Raw total energy
-16.0384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Mg5Ga2 Mg

Computed at

2022-01-17 15:04:01.723296

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: agm003300529).

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 agm003300529
data_agm003300529
_cell_length_a     4.36589
_cell_length_b     7.07179
_cell_length_c     7.07179
_cell_angle_alpha  84.53226
_cell_angle_beta   72.02011
_cell_angle_gamma  72.02011
_cell_volume       197.53460
_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 0.33765 0.00000 0.32469 1.00000
  Mg2 Mg 0.66235 0.00000 0.67531 1.00000
  Mg3 Mg 0.67056 0.32944 0.32944 1.00000
  Mg4 Mg 0.33765 0.32469 0.00000 1.00000
  Mg5 Mg 1.00000 0.32944 0.67056 1.00000
  Mg6 Mg 0.66235 0.67531 0.00000 1.00000
  Mg7 Mg 0.32944 0.67056 0.67056 1.00000
  Mg8 Mg 0.00000 0.67056 0.32944 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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