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Hf3Ge3Au8

Alexandria ALEX

Alex-ID: agm008657301 · Space group: C2/m (#12)

Basic Information

Formula
Hf3Ge3Au8
Alex-ID
agm008657301
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.36
ų
Cell a
7.4681
Å
Cell b
7.4681
Å
Cell c
9.3248
Å
α angle
73.73
°
β angle
73.73
°
γ angle
32.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ge3Au8
Hf
3.00 · 21.4%
Ge
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1570
eV/atom
Formation energy
-0.2432
eV/atom
Corrected total energy
-73.3364
eV
Raw total energy
-73.3364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0707
eV
DOS at Fermi level
6.4650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_46_spg12

Decomposition

HfGe2 HfAu3 Ge

Computed at

2024-03-15 03:18:50.444412

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: agm008657301).

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 agm008657301
data_agm008657301
_cell_length_a     7.46811
_cell_length_b     7.46811
_cell_length_c     9.32480
_cell_angle_alpha  73.73168
_cell_angle_beta   73.73168
_cell_angle_gamma  32.23760
_cell_volume       265.36457
_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 0.91302 0.91302 0.39423 1.00000
  Hf2 Hf 0.08698 0.08698 0.60577 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.51696 0.51696 0.18759 1.00000
  Ge3 Ge 0.48304 0.48304 0.81241 1.00000
  Au1 Au 0.70420 0.70420 0.41886 1.00000
  Au2 Au 0.29580 0.29580 0.58114 1.00000
  Au3 Au 0.78185 0.78185 0.07698 1.00000
  Au4 Au 0.21815 0.21815 0.92302 1.00000
  Au5 Au 0.87210 0.87210 0.76301 1.00000
  Au6 Au 0.12790 0.12790 0.23699 1.00000
  Au7 Au 0.67117 0.67117 0.75722 1.00000
  Au8 Au 0.32883 0.32883 0.24278 1.00000
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