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Hf7(AuN)2

Alexandria ALEX

Alex-ID: agm003324643 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Hf7(AuN)2
Alex-ID
agm003324643
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.38
ų
Cell a
6.1294
Å
Cell b
5.8401
Å
Cell c
6.1294
Å
α angle
84.22
°
β angle
111.68
°
γ angle
95.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf7(AuN)2
Hf
7.00 · 63.6%
Au
2.00 · 18.2%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3479
eV/atom
Formation energy
-0.6643
eV/atom
Corrected total energy
-99.4407
eV
Raw total energy
-99.4407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
8.0823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_302_spg12

Decomposition

Hf6N Hf2Au Hf3AuN

Computed at

2022-01-22 11:16:42.194900

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: agm003324643).

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 agm003324643
data_agm003324643
_cell_length_a     6.12942
_cell_length_b     5.84013
_cell_length_c     6.12942
_cell_angle_alpha  84.21871
_cell_angle_beta   111.67995
_cell_angle_gamma  95.78129
_cell_volume       202.37520
_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 0.93169 0.22940 0.50481 1.00000
  Hf2 Hf 0.50481 0.77060 0.93169 1.00000
  Hf3 Hf 0.06831 0.77060 0.49519 1.00000
  Hf4 Hf 0.49519 0.22940 0.06831 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  Hf6 Hf 0.56288 0.79377 0.43712 1.00000
  Hf7 Hf 0.43712 0.20623 0.56288 1.00000
  Au1 Au 0.80903 0.50000 0.80903 1.00000
  Au2 Au 0.19097 0.50000 0.19097 1.00000
  N1 N 0.77445 0.96967 0.22555 1.00000
  N2 N 0.22555 0.03033 0.77445 1.00000
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