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Mg5(Ga6Ag)2

Alexandria ALEX

Alex-ID: agm003370335 · Space group: C2/m (#12)

Basic Information

Formula
Mg5(Ga6Ag)2
Alex-ID
agm003370335
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.94
ų
Cell a
8.5940
Å
Cell b
7.7615
Å
Cell c
6.5341
Å
α angle
89.64
°
β angle
90.00
°
γ angle
123.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(Ga6Ag)2
Mg
5.00 · 26.3%
Ga
12.00 · 63.2%
Ag
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-0.0695
eV/atom
Corrected total energy
-51.3486
eV
Raw total energy
-51.3486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.7006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_32_spg12

Decomposition

Mg2Ga5 Ga4Ag3 MgAg

Computed at

2022-03-11 23:18:21.032890

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: agm003370335).

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 agm003370335
data_agm003370335
_cell_length_a     8.59404
_cell_length_b     7.76150
_cell_length_c     6.53406
_cell_angle_alpha  89.64220
_cell_angle_beta   90.00000
_cell_angle_gamma  123.61660
_cell_volume       362.93981
_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 0.25573 0.51145 0.56454 1.00000
  Mg2 Mg 0.32804 0.65608 0.04459 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.67196 0.34392 0.95541 1.00000
  Mg5 Mg 0.74427 0.48855 0.43546 1.00000
  Ga1 Ga 0.11716 0.23431 0.92724 1.00000
  Ga2 Ga 0.03788 0.66735 0.75090 1.00000
  Ga3 Ga 0.62947 0.66735 0.75090 1.00000
  Ga4 Ga 0.13993 0.75667 0.34602 1.00000
  Ga5 Ga 0.61674 0.75667 0.34602 1.00000
  Ga6 Ga 0.46964 0.93928 0.69392 1.00000
  Ga7 Ga 0.53036 0.06072 0.30608 1.00000
  Ga8 Ga 0.86007 0.24333 0.65398 1.00000
  Ga9 Ga 0.38326 0.24333 0.65398 1.00000
  Ga10 Ga 0.96212 0.33265 0.24910 1.00000
  Ga11 Ga 0.37053 0.33265 0.24910 1.00000
  Ga12 Ga 0.88284 0.76569 0.07276 1.00000
  Ag1 Ag 0.73435 1.00000 0.00000 1.00000
  Ag2 Ag 0.26565 0.00000 1.00000 1.00000
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