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Hf4Zr6In

Alexandria ALEX

Alex-ID: agm003663484 · Space group: P-6m2 (#187)

Basic Information

Formula
Hf4Zr6In
Alex-ID
agm003663484
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
260.60
ų
Cell a
3.1296
Å
Cell b
9.8058
Å
Cell c
9.8058
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Zr6In
Hf
4.00 · 36.4%
Zr
6.00 · 54.5%
In
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2751
eV/atom
Formation energy
0.1808
eV/atom
Corrected total energy
-91.8833
eV
Raw total energy
-91.8833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_96_spg187

Decomposition

HfZr2 Zr3In Hf

Computed at

2022-04-08 14:15:08.670005

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: agm003663484).

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 agm003663484
data_agm003663484
_cell_length_a     3.12955
_cell_length_b     9.80580
_cell_length_c     9.80580
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.60235
_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 0.50000 0.82706 0.65412 1.00000
  Hf2 Hf 0.50000 0.34588 0.17294 1.00000
  Hf3 Hf 0.50000 0.82706 0.17294 1.00000
  Hf4 Hf 0.00000 0.33333 0.66667 1.00000
  Zr1 Zr 0.00000 0.51621 0.03243 1.00000
  Zr2 Zr 0.50000 0.65302 0.82651 1.00000
  Zr3 Zr 0.00000 0.51621 0.48379 1.00000
  Zr4 Zr 0.00000 0.96757 0.48379 1.00000
  Zr5 Zr 0.50000 0.17349 0.82651 1.00000
  Zr6 Zr 0.50000 0.17349 0.34698 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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