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Hf8Al4Hg

Alexandria ALEX

Alex-ID: agm097776017 · Space group: Cm (#8)

Basic Information

Formula
Hf8Al4Hg
Alex-ID
agm097776017
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
266.13
ų
Cell a
3.1181
Å
Cell b
9.7660
Å
Cell c
9.9538
Å
α angle
63.32
°
β angle
99.02
°
γ angle
99.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf8Al4Hg
Hf
8.00 · 61.5%
Al
4.00 · 30.8%
Hg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1264
eV/atom
Formation energy
-0.1578
eV/atom
Corrected total energy
-97.0221
eV
Raw total energy
-97.0221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
11.8699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

Hf3Al HfAl Hf2Hg

Computed at

2025-06-02 06:08:40

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: agm097776017).

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 agm097776017
data_agm097776017
_cell_length_a     3.11812
_cell_length_b     9.76603
_cell_length_c     9.95381
_cell_angle_alpha  63.32092
_cell_angle_beta   99.02357
_cell_angle_gamma  99.16135
_cell_volume       266.13004
_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 0.05264 0.11201 0.22404 1.00000
  Hf2 Hf 0.23421 0.61101 0.08995 1.00000
  Hf3 Hf 0.12020 0.71248 0.75757 1.00000
  Hf4 Hf 0.28114 0.17979 0.61285 1.00000
  Hf5 Hf 0.98236 0.76432 0.42992 1.00000
  Hf6 Hf 0.70695 0.32730 0.31704 1.00000
  Hf7 Hf 0.94112 0.42537 0.68854 1.00000
  Hf8 Hf 0.77922 0.91359 0.87583 1.00000
  Al1 Al 0.40159 0.87482 0.15805 1.00000
  Al2 Al 0.58417 0.41991 0.98018 1.00000
  Al3 Al 0.35222 0.52061 0.41467 1.00000
  Al4 Al 0.63356 0.97361 0.52341 1.00000
  Hg1 Hg 0.43064 0.16518 0.92795 1.00000
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