Mg16Al12Ag

Alexandria ALEX

Alex-ID: agm005239455 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula

Mg16Al12Ag

Alex-ID

agm005239455

Elements

Sites

Space group

R3m (#160)

Crystal system

trigonal

Volume

578.59

Å³

Cell a

9.0652

Cell b

9.0652

Cell c

9.0652

α angle

109.23

β angle

109.23

γ angle

109.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg16Al12Ag

16.00 · 55.2%

12.00 · 41.4%

1.00 · 3.4%

Energy & Stability

Energy above hull

0.0184

eV/atom

Formation energy

-0.0290

eV/atom

Corrected total energy

-74.1525

Raw total energy

-74.1525

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

9.8232

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB12C16_1_spg8

Decomposition

Mg6Al7 Mg2Ag Mg17Al12

Computed at

2023-05-12 11:32:14.134492

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: agm005239455).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005239455
data_agm005239455
_cell_length_a     9.06525
_cell_length_b     9.06525
_cell_length_c     9.06525
_cell_angle_alpha  109.22795
_cell_angle_beta   109.22795
_cell_angle_gamma  109.22795
_cell_volume       578.58607
_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 0.41038 0.70291 0.41038 1.00000
  Mg2 Mg 0.99890 0.34506 0.99890 1.00000
  Mg3 Mg 0.00116 0.00116 0.00116 1.00000
  Mg4 Mg 0.68415 0.28402 0.68415 1.00000
  Mg5 Mg 0.31835 0.99806 0.59535 1.00000
  Mg6 Mg 0.41038 0.41038 0.70291 1.00000
  Mg7 Mg 0.99806 0.59535 0.31835 1.00000
  Mg8 Mg 0.99890 0.99890 0.34506 1.00000
  Mg9 Mg 0.28402 0.68415 0.68415 1.00000
  Mg10 Mg 0.59535 0.31835 0.99806 1.00000
  Mg11 Mg 0.99806 0.31835 0.59535 1.00000
  Mg12 Mg 0.68415 0.68415 0.28402 1.00000
  Mg13 Mg 0.34506 0.99890 0.99890 1.00000
  Mg14 Mg 0.31835 0.59535 0.99806 1.00000
  Mg15 Mg 0.70291 0.41038 0.41038 1.00000
  Mg16 Mg 0.59535 0.99806 0.31835 1.00000
  Al1 Al 0.35572 0.16856 0.35572 1.00000
  Al2 Al 0.18536 0.80814 0.18536 1.00000
  Al3 Al 0.63417 0.00181 0.81677 1.00000
  Al4 Al 0.81677 0.63417 0.00181 1.00000
  Al5 Al 0.16856 0.35572 0.35572 1.00000
  Al6 Al 0.63417 0.81677 0.00181 1.00000
  Al7 Al 0.80814 0.18536 0.18536 1.00000
  Al8 Al 0.18536 0.18536 0.80814 1.00000
  Al9 Al 0.00181 0.81677 0.63417 1.00000
  Al10 Al 0.35572 0.35572 0.16856 1.00000
  Al11 Al 0.00181 0.63417 0.81677 1.00000
  Al12 Al 0.81677 0.00181 0.63417 1.00000
  Ag1 Ag 0.69210 0.69210 0.69210 1.00000

Get direct link