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Mg3GaAg3

Alexandria ALEX

Alex-ID: agm005991618 · Space group: C2/m (#12)

Basic Information

Formula
Mg3GaAg3
Alex-ID
agm005991618
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.52
ų
Cell a
6.4914
Å
Cell b
6.4914
Å
Cell c
6.5149
Å
α angle
90.08
°
β angle
90.08
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3GaAg3
Mg
6.00 · 42.9%
Ga
2.00 · 14.3%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.1085
eV/atom
Corrected total energy
-34.2522
eV
Raw total energy
-34.2522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
5.6412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Mg2Ga5 Ga4Ag3 MgAg

Computed at

2023-08-06 06:59:18.302566

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: agm005991618).

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 agm005991618
data_agm005991618
_cell_length_a     6.49137
_cell_length_b     6.49137
_cell_length_c     6.51491
_cell_angle_alpha  90.08068
_cell_angle_beta   90.08068
_cell_angle_gamma  90.13772
_cell_volume       274.52308
_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 0.00117 0.00117 0.76043 1.00000
  Mg2 Mg 0.48573 0.01655 0.24593 1.00000
  Mg3 Mg 0.01655 0.48573 0.24593 1.00000
  Mg4 Mg 0.51427 0.98345 0.75407 1.00000
  Mg5 Mg 0.98345 0.51427 0.75407 1.00000
  Mg6 Mg 0.99883 0.99883 0.23957 1.00000
  Ga1 Ga 0.31228 0.31228 0.96845 1.00000
  Ga2 Ga 0.68772 0.68772 0.03155 1.00000
  Ag1 Ag 0.27028 0.27028 0.52660 1.00000
  Ag2 Ag 0.26328 0.73672 0.50000 1.00000
  Ag3 Ag 0.73672 0.26328 0.50000 1.00000
  Ag4 Ag 0.26702 0.73298 0.00000 1.00000
  Ag5 Ag 0.73298 0.26702 1.00000 1.00000
  Ag6 Ag 0.72972 0.72972 0.47340 1.00000
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