Navigation

HEAS Data Platform · Materials Science Database

Hf(Mg3Au4)2

Alexandria ALEX

Alex-ID: agm072923322 · Space group: C2/m (#12)

Basic Information

Formula
Hf(Mg3Au4)2
Alex-ID
agm072923322
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.63
ų
Cell a
7.4766
Å
Cell b
7.4766
Å
Cell c
7.2485
Å
α angle
65.45
°
β angle
65.45
°
γ angle
52.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Mg3Au4)2
Hf
1.00 · 6.7%
Mg
6.00 · 40.0%
Au
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.5236
eV/atom
Corrected total energy
-53.5943
eV
Raw total energy
-53.5943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0965
eV
DOS at Fermi level
4.0815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_580_spg12

Decomposition

HfMgAu4 HfMgAu2 MgAu

Computed at

2024-10-06 17:20:58.170552

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: agm072923322).

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 agm072923322
data_agm072923322
_cell_length_a     7.47660
_cell_length_b     7.47660
_cell_length_c     7.24851
_cell_angle_alpha  65.45298
_cell_angle_beta   65.45298
_cell_angle_gamma  52.14051
_cell_volume       283.63372
_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
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.25504 0.25504 0.99858 1.00000
  Mg2 Mg 0.62311 0.62311 0.49211 1.00000
  Mg3 Mg 0.85936 0.85936 0.52161 1.00000
  Mg4 Mg 0.74496 0.74496 0.00142 1.00000
  Mg5 Mg 0.37689 0.37689 0.50789 1.00000
  Mg6 Mg 0.14064 0.14064 0.47839 1.00000
  Au1 Au 0.71635 0.17841 0.75082 1.00000
  Au2 Au 0.28365 0.82159 0.24918 1.00000
  Au3 Au 0.59486 0.05319 0.23419 1.00000
  Au4 Au 0.17841 0.71635 0.75082 1.00000
  Au5 Au 0.94681 0.40514 0.76581 1.00000
  Au6 Au 0.40514 0.94681 0.76581 1.00000
  Au7 Au 0.82159 0.28365 0.24918 1.00000
  Au8 Au 0.05319 0.59486 0.23419 1.00000
Get direct link