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Hf4HAu

Alexandria ALEX

Alex-ID: agm006589593 · Space group: P-1 (#2)

Basic Information

Formula
Hf4HAu
Alex-ID
agm006589593
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
213.43
ų
Cell a
5.4148
Å
Cell b
6.9833
Å
Cell c
6.1971
Å
α angle
103.50
°
β angle
105.41
°
γ angle
99.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4HAu
Hf
8.00 · 66.7%
H
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-0.2423
eV/atom
Corrected total energy
-95.5695
eV
Raw total energy
-95.5695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
9.5107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4033_spg2

Decomposition

Hf2Au HfH Hf

Computed at

2024-03-01 13:37:46.429431

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: agm006589593).

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 agm006589593
data_agm006589593
_cell_length_a     5.41485
_cell_length_b     6.98330
_cell_length_c     6.19714
_cell_angle_alpha  103.49531
_cell_angle_beta   105.41443
_cell_angle_gamma  99.19167
_cell_volume       213.43322
_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 0.83581 0.59815 0.34379 1.00000
  Hf2 Hf 0.61066 0.20741 0.95028 1.00000
  Hf3 Hf 0.02453 0.98913 0.75702 1.00000
  Hf4 Hf 0.44175 0.79499 0.57260 1.00000
  Hf5 Hf 0.16419 0.40185 0.65621 1.00000
  Hf6 Hf 0.38934 0.79259 0.04972 1.00000
  Hf7 Hf 0.97547 0.01087 0.24298 1.00000
  Hf8 Hf 0.55825 0.20501 0.42740 1.00000
  H1 H 0.70931 0.87112 0.39127 1.00000
  H2 H 0.29069 0.12888 0.60873 1.00000
  Au1 Au 0.21103 0.40863 0.15198 1.00000
  Au2 Au 0.78897 0.59137 0.84802 1.00000
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