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Hf5(AsAu)2

Alexandria ALEX

Alex-ID: agm010036720 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Hf5(AsAu)2
Alex-ID
agm010036720
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
360.73
ų
Cell a
7.8163
Å
Cell b
7.8163
Å
Cell c
7.1322
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5(AsAu)2
Hf
10.00 · 55.6%
As
4.00 · 22.2%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.6508
eV/atom
Corrected total energy
-142.9571
eV
Raw total energy
-142.9571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
16.2323
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Hf3As2 HfAu

Computed at

2024-03-22 06:22:24.192076

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: agm010036720).

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 agm010036720
data_agm010036720
_cell_length_a     7.81635
_cell_length_b     7.81635
_cell_length_c     7.13222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.12120
_cell_volume       360.73253
_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 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Hf3 Hf 0.81167 0.52597 0.15956 1.00000
  Hf4 Hf 0.47403 0.18833 0.84044 1.00000
  Hf5 Hf 0.97403 0.68833 0.65956 1.00000
  Hf6 Hf 0.31167 0.02597 0.34044 1.00000
  Hf7 Hf 0.18833 0.47403 0.84044 1.00000
  Hf8 Hf 0.52597 0.81167 0.15956 1.00000
  Hf9 Hf 0.02597 0.31167 0.34044 1.00000
  Hf10 Hf 0.68833 0.97403 0.65956 1.00000
  As1 As 0.19931 0.80069 0.00000 1.00000
  As2 As 0.69931 0.30069 0.50000 1.00000
  As3 As 0.80069 0.19931 0.00000 1.00000
  As4 As 0.30069 0.69931 0.50000 1.00000
  Au1 Au 0.86389 0.86389 0.36842 1.00000
  Au2 Au 0.13611 0.13611 0.63158 1.00000
  Au3 Au 0.63611 0.63611 0.86842 1.00000
  Au4 Au 0.36389 0.36389 0.13158 1.00000
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