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Hf2MgAu2

Alexandria ALEX

Alex-ID: agm002995124 · Space group: P4/mbm (#127)

Basic Information

Formula
Hf2MgAu2
Alex-ID
agm002995124
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
209.91
ų
Cell a
8.1623
Å
Cell b
8.1623
Å
Cell c
3.1507
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2MgAu2
Hf
4.00 · 40.0%
Mg
2.00 · 20.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3459
eV/atom
Formation energy
-0.1614
eV/atom
Corrected total energy
-57.7264
eV
Raw total energy
-57.7264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4144
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Hf2Au Mg2Au HfMgAu2

Computed at

2017-11-05 01:06:13

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: agm002995124).

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 agm002995124
data_agm002995124
_cell_length_a     8.16226
_cell_length_b     8.16226
_cell_length_c     3.15072
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.90854
_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 0.34171 0.84171 0.00000 1.00000
  Hf2 Hf 0.84171 0.65829 0.00000 1.00000
  Hf3 Hf 0.65829 0.15829 0.00000 1.00000
  Hf4 Hf 0.15829 0.34171 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.13709 0.63709 0.50000 1.00000
  Au2 Au 0.63709 0.86291 0.50000 1.00000
  Au3 Au 0.86291 0.36291 0.50000 1.00000
  Au4 Au 0.36291 0.13709 0.50000 1.00000
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