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HfZr5In6

Alexandria ALEX

Alex-ID: agm066568014 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
HfZr5In6
Alex-ID
agm066568014
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
264.99
ų
Cell a
7.0204
Å
Cell b
7.0204
Å
Cell c
8.9117
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr5In6
Hf
1.00 · 8.3%
Zr
5.00 · 41.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.2779
eV/atom
Corrected total energy
-72.6474
eV
Raw total energy
-72.6474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
8.5274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Zr2In3 ZrIn Hf2In

Computed at

2025-01-03 22:14:31

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: agm066568014).

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 agm066568014
data_agm066568014
_cell_length_a     7.02043
_cell_length_b     7.02043
_cell_length_c     8.91166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.89297
_cell_volume       264.98668
_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 0.00000 1.00000
  Zr1 Zr 0.33337 0.66663 0.50000 1.00000
  Zr2 Zr 0.66534 0.33466 0.00000 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Zr4 Zr 0.33466 0.66534 0.00000 1.00000
  Zr5 Zr 0.66663 0.33337 0.50000 1.00000
  In1 In 0.16642 0.83358 0.24931 1.00000
  In2 In 0.16642 0.83358 0.75069 1.00000
  In3 In 0.50000 0.50000 0.75013 1.00000
  In4 In 0.50000 0.50000 0.24987 1.00000
  In5 In 0.83358 0.16642 0.24931 1.00000
  In6 In 0.83358 0.16642 0.75069 1.00000
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