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Hf(Ag3Sn4)2

Alexandria ALEX

Alex-ID: agm072144858 · Space group: R-3 (#148)

Basic Information

Formula
Hf(Ag3Sn4)2
Alex-ID
agm072144858
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
355.52
ų
Cell a
7.0927
Å
Cell b
7.0927
Å
Cell c
7.0927
Å
α angle
87.13
°
β angle
87.13
°
γ angle
87.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Ag3Sn4)2
Hf
1.00 · 6.7%
Ag
6.00 · 40.0%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
0.0405
eV/atom
Corrected total energy
-58.4758
eV
Raw total energy
-58.4758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Ag3Sn Sn HfSn2

Computed at

2024-10-04 23:32:13.592062

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: agm072144858).

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 agm072144858
data_agm072144858
_cell_length_a     7.09274
_cell_length_b     7.09274
_cell_length_c     7.09274
_cell_angle_alpha  87.13234
_cell_angle_beta   87.13234
_cell_angle_gamma  87.13234
_cell_volume       355.51620
_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 0.00000 0.00000 1.00000
  Ag1 Ag 0.20734 0.55577 0.46693 1.00000
  Ag2 Ag 0.46693 0.20734 0.55577 1.00000
  Ag3 Ag 0.55577 0.46693 0.20734 1.00000
  Ag4 Ag 0.79266 0.44423 0.53307 1.00000
  Ag5 Ag 0.53307 0.79266 0.44423 1.00000
  Ag6 Ag 0.44423 0.53307 0.79266 1.00000
  Sn1 Sn 0.23195 0.23195 0.23195 1.00000
  Sn2 Sn 0.76805 0.76805 0.76805 1.00000
  Sn3 Sn 0.81572 0.06898 0.37164 1.00000
  Sn4 Sn 0.37164 0.81572 0.06898 1.00000
  Sn5 Sn 0.06898 0.37164 0.81572 1.00000
  Sn6 Sn 0.18428 0.93102 0.62836 1.00000
  Sn7 Sn 0.62836 0.18428 0.93102 1.00000
  Sn8 Sn 0.93102 0.62836 0.18428 1.00000
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