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Hf5ZnSn2

Alexandria ALEX

Alex-ID: agm003469872 · Space group: Cmcm (#63)

Basic Information

Formula
Hf5ZnSn2
Alex-ID
agm003469872
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
401.75
ų
Cell a
4.8003
Å
Cell b
7.3006
Å
Cell c
12.1384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5ZnSn2
Hf
10.00 · 62.5%
Zn
2.00 · 12.5%
Sn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.5213
eV/atom
Formation energy
0.1958
eV/atom
Corrected total energy
-114.9700
eV
Raw total energy
-114.9700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
14.2522
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C5_419_spg63

Decomposition

Hf2Zn Hf5ZnSn3 Hf

Computed at

2022-03-24 13:47:59.392862

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: agm003469872).

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 agm003469872
data_agm003469872
_cell_length_a     4.80031
_cell_length_b     7.30064
_cell_length_c     12.13844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.19350
_cell_volume       401.74970
_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 0.89118 0.78236 0.87736 1.00000
  Hf2 Hf 0.89118 0.78236 0.62264 1.00000
  Hf3 Hf 0.30968 0.61936 0.48824 1.00000
  Hf4 Hf 0.30968 0.61936 0.01176 1.00000
  Hf5 Hf 0.69603 0.39206 0.25000 1.00000
  Hf6 Hf 0.30397 0.60794 0.75000 1.00000
  Hf7 Hf 0.69032 0.38064 0.51176 1.00000
  Hf8 Hf 0.69032 0.38064 0.98824 1.00000
  Hf9 Hf 0.10882 0.21764 0.12264 1.00000
  Hf10 Hf 0.10882 0.21764 0.37736 1.00000
  Zn1 Zn 0.69347 0.38694 0.75000 1.00000
  Zn2 Zn 0.30653 0.61306 0.25000 1.00000
  Sn1 Sn 0.89435 0.78871 0.37401 1.00000
  Sn2 Sn 0.89435 0.78871 0.12599 1.00000
  Sn3 Sn 0.10565 0.21129 0.62599 1.00000
  Sn4 Sn 0.10565 0.21129 0.87401 1.00000
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