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Y6HfAu8

Alexandria ALEX

Alex-ID: agm072149189 · Space group: P1 (#1)

Basic Information

Formula
Y6HfAu8
Alex-ID
agm072149189
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
361.76
ų
Cell a
7.8083
Å
Cell b
7.2494
Å
Cell c
9.4814
Å
α angle
127.97
°
β angle
91.64
°
γ angle
113.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6HfAu8
Y
6.00 · 40.0%
Hf
1.00 · 6.7%
Au
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
-0.6932
eV/atom
Corrected total energy
-85.3494
eV
Raw total energy
-85.3494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0520
eV
DOS at Fermi level
11.5820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_870_spg1

Decomposition

YAu2 HfAu YAu

Computed at

2024-10-08 17:04:47.121521

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: agm072149189).

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 agm072149189
data_agm072149189
_cell_length_a     7.80833
_cell_length_b     7.24941
_cell_length_c     9.48139
_cell_angle_alpha  127.96972
_cell_angle_beta   91.63524
_cell_angle_gamma  112.99513
_cell_volume       361.75936
_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
  Y1 Y 0.77994 0.57342 0.79158 1.00000
  Y2 Y 0.73650 0.56382 0.19549 1.00000
  Y3 Y 0.22826 0.42132 0.20235 1.00000
  Y4 Y 0.37335 0.85497 0.74478 1.00000
  Y5 Y 0.59689 0.01920 0.22531 1.00000
  Y6 Y 0.26538 0.07701 0.47386 1.00000
  Hf1 Hf 0.94481 0.04875 0.71740 1.00000
  Au1 Au 0.59524 0.95913 0.51223 1.00000
  Au2 Au 0.78412 0.09181 0.98271 1.00000
  Au3 Au 0.38526 0.37664 0.90032 1.00000
  Au4 Au 0.56293 0.52072 0.47850 1.00000
  Au5 Au 0.01590 0.33282 0.60148 1.00000
  Au6 Au 0.98098 0.59983 0.46810 1.00000
  Au7 Au 0.97728 0.01061 0.21099 1.00000
  Au8 Au 0.13600 0.64255 0.02834 1.00000
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