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Hf6PtAu3

Alexandria ALEX

Alex-ID: agm003579587 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Hf6PtAu3
Alex-ID
agm003579587
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
418.04
ų
Cell a
4.6880
Å
Cell b
8.1212
Å
Cell c
10.9803
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6PtAu3
Hf
12.00 · 60.0%
Pt
2.00 · 10.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2453
eV/atom
Formation energy
-0.3537
eV/atom
Corrected total energy
-158.3556
eV
Raw total energy
-158.3556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.1904
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB3C6_295_spg58

Decomposition

Hf2Au HfPt HfAu

Computed at

2022-04-25 22:18:07.752347

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: agm003579587).

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 agm003579587
data_agm003579587
_cell_length_a     4.68800
_cell_length_b     8.12115
_cell_length_c     10.98034
_cell_angle_alpha  90.00092
_cell_angle_beta   90.00125
_cell_angle_gamma  89.99998
_cell_volume       418.04296
_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 0.50001 0.16105 0.91151 1.00000
  Hf2 Hf 0.50000 0.18030 0.59000 1.00000
  Hf3 Hf 0.49999 0.49050 0.25380 1.00000
  Hf4 Hf 0.50001 0.50950 0.74620 1.00000
  Hf5 Hf 0.50000 0.81970 0.41000 1.00000
  Hf6 Hf 0.49999 0.83895 0.08849 1.00000
  Hf7 Hf 0.00001 0.33895 0.41152 1.00000
  Hf8 Hf 0.00000 0.31969 0.08999 1.00000
  Hf9 Hf 0.99999 0.00951 0.75379 1.00000
  Hf10 Hf 0.00001 0.99049 0.24621 1.00000
  Hf11 Hf 1.00000 0.68031 0.91001 1.00000
  Hf12 Hf 0.99999 0.66105 0.58848 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.84469 0.72549 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.15531 0.27451 1.00000
  Au4 Au 1.00000 0.65531 0.22548 1.00000
  Au5 Au 0.00000 0.00000 0.50000 1.00000
  Au6 Au 0.00000 0.34469 0.77452 1.00000
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