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Hf4AuN

Alexandria ALEX

Alex-ID: agm003736498 · Space group: C2/c (#15)

Basic Information

Formula
Hf4AuN
Alex-ID
agm003736498
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
229.17
ų
Cell a
5.5677
Å
Cell b
6.6130
Å
Cell c
7.4445
Å
α angle
110.42
°
β angle
105.12
°
γ angle
104.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4AuN
Hf
8.00 · 66.7%
Au
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2510
eV/atom
Formation energy
-0.6780
eV/atom
Corrected total energy
-110.2235
eV
Raw total energy
-110.2235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0506
eV
DOS at Fermi level
9.5257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1119_spg15

Decomposition

Hf6N Hf2Au Hf3AuN

Computed at

2022-05-02 08:44:45.344656

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: agm003736498).

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 agm003736498
data_agm003736498
_cell_length_a     5.56771
_cell_length_b     6.61302
_cell_length_c     7.44449
_cell_angle_alpha  110.42312
_cell_angle_beta   105.12166
_cell_angle_gamma  104.74951
_cell_volume       229.16792
_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 0.28375 0.93746 0.58970 1.00000
  Hf2 Hf 0.04749 0.84252 0.10481 1.00000
  Hf3 Hf 0.19405 0.34776 0.41030 1.00000
  Hf4 Hf 0.44268 0.73771 0.89519 1.00000
  Hf5 Hf 0.71625 0.06254 0.41030 1.00000
  Hf6 Hf 0.80595 0.65224 0.58970 1.00000
  Hf7 Hf 0.95251 0.15748 0.89519 1.00000
  Hf8 Hf 0.55732 0.26229 0.10481 1.00000
  Au1 Au 0.36123 0.61123 0.22246 1.00000
  Au2 Au 0.63877 0.38877 0.77754 1.00000
  N1 N 0.81297 0.06297 0.12594 1.00000
  N2 N 0.18703 0.93703 0.87406 1.00000
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