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HfBeAu

Alexandria ALEX

Alex-ID: agm005674607 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
HfBeAu
Alex-ID
agm005674607
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
281.95
ų
Cell a
3.7993
Å
Cell b
6.5114
Å
Cell c
11.3969
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfBeAu
Hf
6.00 · 33.3%
Be
6.00 · 33.3%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.4165
eV/atom
Corrected total energy
-109.2393
eV
Raw total energy
-109.2393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

Hf2Be17 HfAu2 Hf2Be2Au

Computed at

2023-06-16 22:06:40.338432

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: agm005674607).

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 agm005674607
data_agm005674607
_cell_length_a     3.79933
_cell_length_b     6.51142
_cell_length_c     11.39689
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.94838
_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 0.22780 0.96201 1.00000
  Hf2 Hf 0.00000 0.77220 0.03799 1.00000
  Hf3 Hf 0.00000 0.22780 0.53799 1.00000
  Hf4 Hf 0.00000 0.77220 0.46201 1.00000
  Hf5 Hf 0.00000 0.14021 0.25000 1.00000
  Hf6 Hf 0.00000 0.85979 0.75000 1.00000
  Be1 Be 0.50000 0.04990 0.09007 1.00000
  Be2 Be 0.50000 0.95010 0.90993 1.00000
  Be3 Be 0.50000 0.04990 0.40993 1.00000
  Be4 Be 0.50000 0.95010 0.59007 1.00000
  Be5 Be 0.00000 0.56878 0.25000 1.00000
  Be6 Be 0.00000 0.43122 0.75000 1.00000
  Au1 Au 0.50000 0.41914 0.12178 1.00000
  Au2 Au 0.50000 0.58086 0.87822 1.00000
  Au3 Au 0.50000 0.41914 0.37822 1.00000
  Au4 Au 0.50000 0.58086 0.62178 1.00000
  Au5 Au 0.50000 0.80592 0.25000 1.00000
  Au6 Au 0.50000 0.19408 0.75000 1.00000
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