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Hf3(SnAu)4

Alexandria ALEX

Alex-ID: agm009693153 · Space group: C2/m (#12)

Basic Information

Formula
Hf3(SnAu)4
Alex-ID
agm009693153
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.35
ų
Cell a
15.9085
Å
Cell b
15.9085
Å
Cell c
3.3756
Å
α angle
87.75
°
β angle
87.75
°
γ angle
16.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(SnAu)4
Hf
3.00 · 27.3%
Sn
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1973
eV/atom
Formation energy
-0.1818
eV/atom
Corrected total energy
-60.9813
eV
Raw total energy
-60.9813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
7.5639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

HfSn2 HfAu2 Sn

Computed at

2024-04-06 14:59:44

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: agm009693153).

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 agm009693153
data_agm009693153
_cell_length_a     15.90847
_cell_length_b     15.90847
_cell_length_c     3.37559
_cell_angle_alpha  87.74709
_cell_angle_beta   87.74709
_cell_angle_gamma  16.00429
_cell_volume       235.35058
_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 0.36699 0.36699 0.01282 1.00000
  Hf2 Hf 0.63301 0.63301 0.98718 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.45312 0.45312 0.52151 1.00000
  Sn2 Sn 0.54688 0.54688 0.47849 1.00000
  Sn3 Sn 0.80515 0.80515 0.84492 1.00000
  Sn4 Sn 0.19485 0.19485 0.15508 1.00000
  Au1 Au 0.90011 0.90011 0.45648 1.00000
  Au2 Au 0.28356 0.28356 0.39966 1.00000
  Au3 Au 0.71644 0.71644 0.60034 1.00000
  Au4 Au 0.09989 0.09989 0.54352 1.00000
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