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Hf7ZnSn3

Alexandria ALEX

Alex-ID: agm003582136 · Space group: Immm (#71)

Basic Information

Formula
Hf7ZnSn3
Alex-ID
agm003582136
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
248.37
ų
Cell a
5.1986
Å
Cell b
7.4218
Å
Cell c
7.4218
Å
α angle
90.71
°
β angle
110.47
°
γ angle
110.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf7ZnSn3
Hf
7.00 · 63.6%
Zn
1.00 · 9.1%
Sn
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3934
eV/atom
Formation energy
0.0617
eV/atom
Corrected total energy
-82.2826
eV
Raw total energy
-82.2826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
12.3626
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB3C7_119_spg71

Decomposition

Hf5ZnSn3 Hf

Computed at

2022-04-03 02:42:12.121014

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: agm003582136).

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 agm003582136
data_agm003582136
_cell_length_a     5.19856
_cell_length_b     7.42178
_cell_length_c     7.42178
_cell_angle_alpha  90.70717
_cell_angle_beta   110.46655
_cell_angle_gamma  110.46655
_cell_volume       248.36829
_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 0.19652 0.19721 0.19721 1.00000
  Hf2 Hf 0.33337 0.07355 0.59265 1.00000
  Hf3 Hf 0.66663 0.40735 0.92645 1.00000
  Hf4 Hf 0.33337 0.59265 0.07355 1.00000
  Hf5 Hf 0.00000 0.50000 0.50000 1.00000
  Hf6 Hf 0.66663 0.92645 0.40735 1.00000
  Hf7 Hf 0.80348 0.80279 0.80279 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.77057 0.22943 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Sn3 Sn 0.00000 0.22943 0.77057 1.00000
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