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Mg5Ga5Ag2

Alexandria ALEX

Alex-ID: agm005651663 · Space group: C2/m (#12)

Basic Information

Formula
Mg5Ga5Ag2
Alex-ID
agm005651663
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.12
ų
Cell a
4.4123
Å
Cell b
7.6416
Å
Cell c
7.7080
Å
α angle
75.17
°
β angle
73.37
°
γ angle
73.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Ga5Ag2
Mg
5.00 · 41.7%
Ga
5.00 · 41.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-0.1207
eV/atom
Corrected total energy
-30.2702
eV
Raw total energy
-30.2702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Mg4GaAg3 Mg2Ga5 MgGa

Computed at

2023-06-19 03:10:42.285150

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: agm005651663).

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 agm005651663
data_agm005651663
_cell_length_a     4.41234
_cell_length_b     7.64160
_cell_length_c     7.70796
_cell_angle_alpha  75.17352
_cell_angle_beta   73.36822
_cell_angle_gamma  73.21953
_cell_volume       234.12432
_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 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.40473 0.28640 0.90413 1.00000
  Mg3 Mg 0.31701 0.03488 0.33111 1.00000
  Mg4 Mg 0.68299 0.96512 0.66889 1.00000
  Mg5 Mg 0.59527 0.71360 0.09587 1.00000
  Ga1 Ga 0.93145 0.78008 0.35702 1.00000
  Ga2 Ga 0.22696 0.70933 0.83675 1.00000
  Ga3 Ga 0.77304 0.29067 0.16325 1.00000
  Ga4 Ga 0.06855 0.21992 0.64298 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.85023 0.55227 0.74727 1.00000
  Ag2 Ag 0.14977 0.44773 0.25273 1.00000
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