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Hf5ZrSn3

Alexandria ALEX

Alex-ID: agm003563726 · Space group: C2/m (#12)

Basic Information

Formula
Hf5ZrSn3
Alex-ID
agm003563726
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
479.88
ų
Cell a
7.8933
Å
Cell b
7.8933
Å
Cell c
10.3793
Å
α angle
61.58
°
β angle
61.58
°
γ angle
63.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5ZrSn3
Hf
10.00 · 55.6%
Zr
2.00 · 11.1%
Sn
6.00 · 33.3%

Energy & Stability

Energy above hull
0.5764
eV/atom
Formation energy
0.1977
eV/atom
Corrected total energy
-137.0885
eV
Raw total energy
-137.0885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
11.7594
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_208_spg12

Decomposition

Hf3Zr2Sn3 Hf5Sn3 Hf

Computed at

2022-03-25 09:58:25.776789

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: agm003563726).

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 agm003563726
data_agm003563726
_cell_length_a     7.89329
_cell_length_b     7.89329
_cell_length_c     10.37931
_cell_angle_alpha  61.58420
_cell_angle_beta   61.58420
_cell_angle_gamma  63.58673
_cell_volume       479.88338
_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 0.90483 0.26689 0.19910 1.00000
  Hf2 Hf 0.33336 0.66664 0.00000 1.00000
  Hf3 Hf 0.70278 0.70278 0.05332 1.00000
  Hf4 Hf 0.44814 0.44814 0.30168 1.00000
  Hf5 Hf 0.55186 0.55186 0.69832 1.00000
  Hf6 Hf 0.29722 0.29722 0.94668 1.00000
  Hf7 Hf 0.26689 0.90483 0.19910 1.00000
  Hf8 Hf 0.66664 0.33336 0.00000 1.00000
  Hf9 Hf 0.09517 0.73311 0.80090 1.00000
  Hf10 Hf 0.73311 0.09517 0.80090 1.00000
  Zr1 Zr 0.15719 0.15719 0.60842 1.00000
  Zr2 Zr 0.84281 0.84281 0.39158 1.00000
  Sn1 Sn 0.73898 0.73898 0.74417 1.00000
  Sn2 Sn 0.63137 0.63137 0.37185 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
  Sn4 Sn 0.00000 0.00000 0.50000 1.00000
  Sn5 Sn 0.26102 0.26102 0.25583 1.00000
  Sn6 Sn 0.36863 0.36863 0.62815 1.00000
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