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Mg2(GaAg)5

Alexandria ALEX

Alex-ID: agm005654839 · Space group: C2/m (#12)

Basic Information

Formula
Mg2(GaAg)5
Alex-ID
agm005654839
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.39
ų
Cell a
4.1784
Å
Cell b
6.4673
Å
Cell c
8.9303
Å
α angle
72.59
°
β angle
76.47
°
γ angle
71.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2(GaAg)5
Mg
2.00 · 16.7%
Ga
5.00 · 41.7%
Ag
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.0672
eV/atom
Corrected total energy
-33.3980
eV
Raw total energy
-33.3980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1243
eV
DOS at Fermi level
3.1804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Mg2Ga5 Ga4Ag3 MgAg

Computed at

2023-06-19 02:53:46.172435

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: agm005654839).

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 agm005654839
data_agm005654839
_cell_length_a     4.17839
_cell_length_b     6.46729
_cell_length_c     8.93030
_cell_angle_alpha  72.58879
_cell_angle_beta   76.47058
_cell_angle_gamma  71.15311
_cell_volume       215.38691
_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 0.91918 0.41458 0.74707 1.00000
  Mg2 Mg 0.08082 0.58542 0.25293 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.34082 0.32184 0.99652 1.00000
  Ga3 Ga 0.40558 0.93068 0.25816 1.00000
  Ga4 Ga 0.59442 0.06932 0.74184 1.00000
  Ga5 Ga 0.65918 0.67816 0.00348 1.00000
  Ag1 Ag 0.83462 0.82972 0.50104 1.00000
  Ag2 Ag 0.25254 0.73643 0.75849 1.00000
  Ag3 Ag 0.74746 0.26357 0.24151 1.00000
  Ag4 Ag 0.16538 0.17028 0.49896 1.00000
  Ag5 Ag 0.00000 0.00000 0.00000 1.00000
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