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Mg3Ga5Ag2

Alexandria ALEX

Alex-ID: agm003344367 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Mg3Ga5Ag2
Alex-ID
agm003344367
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
398.52
ų
Cell a
5.7969
Å
Cell b
8.8143
Å
Cell c
8.8143
Å
α angle
90.19
°
β angle
70.80
°
γ angle
70.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Ga5Ag2
Mg
6.00 · 30.0%
Ga
10.00 · 50.0%
Ag
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.0634
eV/atom
Corrected total energy
-52.5344
eV
Raw total energy
-52.5344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
7.1375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_99_spg72

Decomposition

Mg2Ga5 Ga4Ag3 MgAg

Computed at

2022-02-02 09:29:34.129839

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: agm003344367).

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 agm003344367
data_agm003344367
_cell_length_a     5.79691
_cell_length_b     8.81431
_cell_length_c     8.81431
_cell_angle_alpha  90.19217
_cell_angle_beta   70.80195
_cell_angle_gamma  70.80192
_cell_volume       398.52326
_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 0.25000 0.00000 0.00000 1.00000
  Mg2 Mg 0.75000 0.00000 0.00000 1.00000
  Mg3 Mg 0.37586 0.34772 0.90056 1.00000
  Mg4 Mg 0.62414 0.65228 0.09944 1.00000
  Mg5 Mg 0.87586 0.90056 0.34772 1.00000
  Mg6 Mg 0.12414 0.09944 0.65228 1.00000
  Ga1 Ga 0.25000 0.50000 0.50000 1.00000
  Ga2 Ga 0.75000 0.50000 0.50000 1.00000
  Ga3 Ga 0.50075 0.74925 0.74925 1.00000
  Ga4 Ga 0.99925 0.25075 0.25075 1.00000
  Ga5 Ga 0.49925 0.25075 0.25075 1.00000
  Ga6 Ga 0.00075 0.74925 0.74925 1.00000
  Ga7 Ga 0.11625 0.52646 0.24103 1.00000
  Ga8 Ga 0.88375 0.47354 0.75897 1.00000
  Ga9 Ga 0.61625 0.24103 0.52646 1.00000
  Ga10 Ga 0.38375 0.75897 0.47354 1.00000
  Ag1 Ag 0.13559 0.71059 0.01823 1.00000
  Ag2 Ag 0.86441 0.28941 0.98177 1.00000
  Ag3 Ag 0.63559 0.01823 0.71059 1.00000
  Ag4 Ag 0.36441 0.98177 0.28941 1.00000
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