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Mg(Al2Ag3)2

Alexandria ALEX

Alex-ID: agm003662023 · Space group: I-42m (#121)

Basic Information

Formula
Mg(Al2Ag3)2
Alex-ID
agm003662023
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
217.36
ų
Cell a
6.8961
Å
Cell b
6.8961
Å
Cell c
6.8961
Å
α angle
83.65
°
β angle
123.73
°
γ angle
123.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Al2Ag3)2
Mg
1.00 · 9.1%
Al
4.00 · 36.4%
Ag
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
0.0786
eV/atom
Corrected total energy
-32.8199
eV
Raw total energy
-32.8199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
4.4334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

AlAg MgAlAg2 AlAg2

Computed at

2022-04-28 09:21:51.240906

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: agm003662023).

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 agm003662023
data_agm003662023
_cell_length_a     6.89609
_cell_length_b     6.89609
_cell_length_c     6.89609
_cell_angle_alpha  83.65402
_cell_angle_beta   123.72904
_cell_angle_gamma  123.72904
_cell_volume       217.36456
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.25398 0.57038 1.00000
  Al2 Al 0.68360 0.42962 0.42962 1.00000
  Al3 Al 0.00000 0.57038 0.25398 1.00000
  Al4 Al 0.31640 0.74602 0.74602 1.00000
  Ag1 Ag 0.00000 0.91349 0.45714 1.00000
  Ag2 Ag 0.00000 0.45714 0.91349 1.00000
  Ag3 Ag 0.54366 0.08651 0.08651 1.00000
  Ag4 Ag 0.50000 0.00000 0.50000 1.00000
  Ag5 Ag 0.45634 0.54286 0.54286 1.00000
  Ag6 Ag 0.50000 0.50000 0.00000 1.00000
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