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AcMg2(SiAu)2

Alexandria ALEX

Alex-ID: agm024361655 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcMg2(SiAu)2
Alex-ID
agm024361655
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.09
ų
Cell a
9.3755
Å
Cell b
9.3755
Å
Cell c
9.3755
Å
α angle
27.03
°
β angle
27.03
°
γ angle
27.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMg2(SiAu)2
Ac
1.00 · 14.3%
Mg
2.00 · 28.6%
Si
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.5634
eV/atom
Corrected total energy
-28.6424
eV
Raw total energy
-28.6424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_270_spg12

Decomposition

Mg2Au Ac2Si3Au MgAu Si

Computed at

2025-02-27 11:20:28

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: agm024361655).

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 agm024361655
data_agm024361655
_cell_length_a     9.37551
_cell_length_b     9.37551
_cell_length_c     9.37551
_cell_angle_alpha  27.02553
_cell_angle_beta   27.02553
_cell_angle_gamma  27.02553
_cell_volume       150.08574
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.86508 0.86508 0.86508 1.00000
  Mg2 Mg 0.13492 0.13492 0.13492 1.00000
  Si1 Si 0.41070 0.41070 0.41070 1.00000
  Si2 Si 0.58930 0.58930 0.58930 1.00000
  Au1 Au 0.24125 0.24125 0.24125 1.00000
  Au2 Au 0.75875 0.75875 0.75875 1.00000
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