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Hf4ZnIn3

Alexandria ALEX

Alex-ID: agm048938232 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hf4ZnIn3
Alex-ID
agm048938232
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
166.03
ų
Cell a
3.0971
Å
Cell b
3.0971
Å
Cell c
17.3088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4ZnIn3
Hf
4.00 · 50.0%
Zn
1.00 · 12.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.1419
eV/atom
Corrected total energy
-50.5360
eV
Raw total energy
-50.5360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6543
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Hf3(ZnIn)2 Hf2In5 Hf2In

Computed at

2025-04-01 23:46:09

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: agm048938232).

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 agm048938232
data_agm048938232
_cell_length_a     3.09714
_cell_length_b     3.09714
_cell_length_c     17.30879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.03068
_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 0.89061 1.00000
  Hf2 Hf 0.00000 0.00000 0.10939 1.00000
  Hf3 Hf 0.00000 0.00000 0.37055 1.00000
  Hf4 Hf 0.00000 0.00000 0.62945 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.24080 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.50000 0.50000 0.75920 1.00000
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