Navigation

HEAS Data Platform · Materials Science Database

AcMg3Au2

Alexandria ALEX

Alex-ID: agm005808701 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
AcMg3Au2
Alex-ID
agm005808701
Elements
3
Sites
18
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
427.86
ų
Cell a
4.4525
Å
Cell b
10.5338
Å
Cell c
10.5338
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMg3Au2
Ac
3.00 · 16.7%
Mg
9.00 · 50.0%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.5953
eV/atom
Corrected total energy
-57.0558
eV
Raw total energy
-57.0558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2145_spg191

Decomposition

Ac(MgAu)2 Ac(Mg2Au)2

Computed at

2023-08-22 14:01:09.207969

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: agm005808701).

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 agm005808701
data_agm005808701
_cell_length_a     4.45247
_cell_length_b     10.53380
_cell_length_c     10.53380
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.85982
_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 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.66667 0.33333 1.00000
  Ac3 Ac 0.00000 0.33333 0.66667 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Mg4 Mg 0.00000 0.70364 0.70364 1.00000
  Mg5 Mg 0.00000 0.00000 0.29636 1.00000
  Mg6 Mg 0.00000 0.29636 1.00000 1.00000
  Mg7 Mg 0.00000 0.29636 0.29636 1.00000
  Mg8 Mg 0.00000 0.00000 0.70364 1.00000
  Mg9 Mg 0.00000 0.70364 0.00000 1.00000
  Au1 Au 0.50000 0.80773 0.19227 1.00000
  Au2 Au 0.50000 0.38455 0.19227 1.00000
  Au3 Au 0.50000 0.80773 0.61545 1.00000
  Au4 Au 0.50000 0.19227 0.80773 1.00000
  Au5 Au 0.50000 0.61545 0.80773 1.00000
  Au6 Au 0.50000 0.19227 0.38455 1.00000
Get direct link