Navigation

HEAS Data Platform · Materials Science Database

Hf(MgAu3)2

Alexandria ALEX

Alex-ID: agm005723391 · Space group: C2/c (#15)

Basic Information

Formula
Hf(MgAu3)2
Alex-ID
agm005723391
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
332.11
ų
Cell a
5.0044
Å
Cell b
8.3848
Å
Cell c
8.3848
Å
α angle
73.43
°
β angle
82.01
°
γ angle
82.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(MgAu3)2
Hf
2.00 · 11.1%
Mg
4.00 · 22.2%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-0.4558
eV/atom
Corrected total energy
-73.8179
eV
Raw total energy
-73.8179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0881
eV
DOS at Fermi level
9.4943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

Mg2Au3 HfMgAu4 MgAu3

Computed at

2023-07-08 15:02:48.575379

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: agm005723391).

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 agm005723391
data_agm005723391
_cell_length_a     5.00443
_cell_length_b     8.38483
_cell_length_c     8.38484
_cell_angle_alpha  73.42616
_cell_angle_beta   82.00920
_cell_angle_gamma  82.00920
_cell_volume       332.11145
_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 0.25000 0.13276 0.86724 1.00000
  Hf2 Hf 0.75000 0.86724 0.13276 1.00000
  Mg1 Mg 0.41583 0.54439 0.79376 1.00000
  Mg2 Mg 0.08417 0.20624 0.45561 1.00000
  Mg3 Mg 0.58417 0.45561 0.20624 1.00000
  Mg4 Mg 0.91583 0.79376 0.54439 1.00000
  Au1 Au 0.47445 0.68019 0.43673 1.00000
  Au2 Au 0.02555 0.56327 0.31981 1.00000
  Au3 Au 0.52555 0.31981 0.56327 1.00000
  Au4 Au 0.97445 0.43673 0.68019 1.00000
  Au5 Au 0.64827 0.09003 0.35047 1.00000
  Au6 Au 0.85173 0.64953 0.90997 1.00000
  Au7 Au 0.35173 0.90997 0.64953 1.00000
  Au8 Au 0.14827 0.35047 0.09003 1.00000
  Au9 Au 0.30505 0.76885 0.01316 1.00000
  Au10 Au 0.19495 0.98684 0.23115 1.00000
  Au11 Au 0.69495 0.23115 0.98684 1.00000
  Au12 Au 0.80505 0.01316 0.76885 1.00000
Get direct link