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Mg3Ga2Ag7

Alexandria ALEX

Alex-ID: agm005604777 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg3Ga2Ag7
Alex-ID
agm005604777
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.38
ų
Cell a
4.4880
Å
Cell b
4.4891
Å
Cell c
11.0565
Å
α angle
78.28
°
β angle
101.69
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Ga2Ag7
Mg
3.00 · 25.0%
Ga
2.00 · 16.7%
Ag
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.1467
eV/atom
Corrected total energy
-32.5614
eV
Raw total energy
-32.5614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_183_spg12

Decomposition

MgAg3 Ga4Ag3 MgAg

Computed at

2023-06-13 12:24:55.502230

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: agm005604777).

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 agm005604777
data_agm005604777
_cell_length_a     4.48796
_cell_length_b     4.48914
_cell_length_c     11.05653
_cell_angle_alpha  78.27637
_cell_angle_beta   101.68709
_cell_angle_gamma  89.91081
_cell_volume       213.37607
_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 0.00000 1.00000
  Mg2 Mg 0.33130 0.66860 0.66339 1.00000
  Mg3 Mg 0.66870 0.33140 0.33661 1.00000
  Ga1 Ga 0.16566 0.83458 0.33523 1.00000
  Ga2 Ga 0.83434 0.16542 0.66477 1.00000
  Ag1 Ag 0.58678 0.91345 0.17400 1.00000
  Ag2 Ag 0.25087 0.25093 0.49998 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.41322 0.08655 0.82600 1.00000
  Ag5 Ag 0.91331 0.58656 0.82599 1.00000
  Ag6 Ag 0.08669 0.41344 0.17401 1.00000
  Ag7 Ag 0.74913 0.74907 0.50002 1.00000
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