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Mg5(GaAg6)2

Alexandria ALEX

Alex-ID: agm005643606 · Space group: C2/m (#12)

Basic Information

Formula
Mg5(GaAg6)2
Alex-ID
agm005643606
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.13
ų
Cell a
6.7310
Å
Cell b
7.8140
Å
Cell c
7.7517
Å
α angle
120.27
°
β angle
90.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(GaAg6)2
Mg
5.00 · 26.3%
Ga
2.00 · 10.5%
Ag
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.1177
eV/atom
Corrected total energy
-50.4826
eV
Raw total energy
-50.4826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0658
eV
DOS at Fermi level
3.8967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

MgAg3 Ga4Ag3 MgAg

Computed at

2023-06-25 23:42:45.635465

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: agm005643606).

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 agm005643606
data_agm005643606
_cell_length_a     6.73098
_cell_length_b     7.81395
_cell_length_c     7.75167
_cell_angle_alpha  120.26615
_cell_angle_beta   90.15923
_cell_angle_gamma  89.99999
_cell_volume       352.12878
_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 0.56912 0.24013 0.48025 1.00000
  Mg2 Mg 0.02020 0.30786 0.61571 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.97980 0.69214 0.38429 1.00000
  Mg5 Mg 0.43088 0.75987 0.51975 1.00000
  Ga1 Ga 1.00000 0.70695 0.00000 1.00000
  Ga2 Ga 0.00000 0.29305 1.00000 1.00000
  Ag1 Ag 0.11174 0.90298 0.80595 1.00000
  Ag2 Ag 0.76255 0.02676 0.67848 1.00000
  Ag3 Ag 0.76255 0.65172 0.67848 1.00000
  Ag4 Ag 0.34900 0.17741 0.75920 1.00000
  Ag5 Ag 0.34900 0.58178 0.75920 1.00000
  Ag6 Ag 0.68953 0.44326 0.88653 1.00000
  Ag7 Ag 0.31047 0.55674 0.11347 1.00000
  Ag8 Ag 0.65100 0.82259 0.24080 1.00000
  Ag9 Ag 0.65100 0.41822 0.24080 1.00000
  Ag10 Ag 0.23745 0.97324 0.32152 1.00000
  Ag11 Ag 0.23745 0.34828 0.32152 1.00000
  Ag12 Ag 0.88826 0.09702 0.19405 1.00000
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