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MgAl3Ag2

Alexandria ALEX

Alex-ID: agm036626406 · Space group: Cmmm (#65)

Basic Information

Formula
MgAl3Ag2
Alex-ID
agm036626406
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
217.87
ų
Cell a
8.0514
Å
Cell b
8.0514
Å
Cell c
4.7989
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl3Ag2
Mg
2.00 · 16.7%
Al
6.00 · 50.0%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.0438
eV/atom
Corrected total energy
-37.5925
eV
Raw total energy
-37.5925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
2.2351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1772_spg15

Decomposition

MgAlAg2 Al

Computed at

2025-04-14 03:12:54

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: agm036626406).

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 agm036626406
data_agm036626406
_cell_length_a     8.05137
_cell_length_b     8.05137
_cell_length_c     4.79887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.54326
_cell_volume       217.87484
_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 0.16159 0.83841 0.50000 1.00000
  Mg2 Mg 0.83841 0.16159 0.50000 1.00000
  Al1 Al 0.84427 0.65728 0.00000 1.00000
  Al2 Al 0.65728 0.84427 0.00000 1.00000
  Al3 Al 0.15573 0.34272 0.00000 1.00000
  Al4 Al 0.34272 0.15573 0.00000 1.00000
  Al5 Al 0.64820 0.35180 0.50000 1.00000
  Al6 Al 0.35180 0.64820 0.50000 1.00000
  Ag1 Ag 0.74517 0.25483 0.00000 1.00000
  Ag2 Ag 0.24801 0.24801 0.50000 1.00000
  Ag3 Ag 0.25483 0.74517 0.00000 1.00000
  Ag4 Ag 0.75199 0.75199 0.50000 1.00000
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