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Mg6CuAg

Alexandria ALEX

Alex-ID: agm003775583 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mg6CuAg
Alex-ID
agm003775583
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.81
ų
Cell a
6.0600
Å
Cell b
6.1436
Å
Cell c
6.1258
Å
α angle
59.90
°
β angle
77.14
°
γ angle
63.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6CuAg
Mg
6.00 · 75.0%
Cu
1.00 · 12.5%
Ag
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2040
eV/atom
Formation energy
0.0918
eV/atom
Corrected total energy
-15.8441
eV
Raw total energy
-15.8441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
2.5034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_230_spg12

Decomposition

Mg2Ag Mg2Cu Mg

Computed at

2022-04-20 03:42:50.053303

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: agm003775583).

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 agm003775583
data_agm003775583
_cell_length_a     6.06000
_cell_length_b     6.14362
_cell_length_c     6.12579
_cell_angle_alpha  59.90365
_cell_angle_beta   77.13774
_cell_angle_gamma  63.64550
_cell_volume       176.80975
_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 0.74524 0.46468 0.59571 1.00000
  Mg2 Mg 0.74524 0.06039 0.40429 1.00000
  Mg3 Mg 0.25476 0.93961 0.59571 1.00000
  Mg4 Mg 0.25476 0.53532 0.40429 1.00000
  Mg5 Mg 0.74226 0.74271 1.00000 1.00000
  Mg6 Mg 0.25774 0.25729 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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