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HfZr6In5

Alexandria ALEX

Alex-ID: agm006115400 · Space group: P2/m (#10)

Basic Information

Formula
HfZr6In5
Alex-ID
agm006115400
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
267.67
ų
Cell a
5.3860
Å
Cell b
6.3924
Å
Cell c
7.7867
Å
α angle
90.00
°
β angle
93.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr6In5
Hf
1.00 · 8.3%
Zr
6.00 · 50.0%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.2449
eV/atom
Corrected total energy
-78.0297
eV
Raw total energy
-78.0297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_74_spg10

Decomposition

Hf5ZrIn2 HfZr5In2 ZrIn

Computed at

2023-09-13 07:20:46.751067

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: agm006115400).

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 agm006115400
data_agm006115400
_cell_length_a     5.38597
_cell_length_b     6.39242
_cell_length_c     7.78669
_cell_angle_alpha  90.00027
_cell_angle_beta   93.19462
_cell_angle_gamma  89.99951
_cell_volume       267.67438
_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 0.83864 0.75144 0.66757 1.00000
  Zr2 Zr 0.83865 0.24852 0.66757 1.00000
  Zr3 Zr 0.50000 0.24590 0.00000 1.00000
  Zr4 Zr 0.50000 0.75410 1.00000 1.00000
  Zr5 Zr 0.16135 0.75148 0.33243 1.00000
  Zr6 Zr 0.16136 0.24856 0.33243 1.00000
  In1 In 0.66383 0.50001 0.33601 1.00000
  In2 In 0.33090 0.99999 0.67229 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.66910 0.00001 0.32771 1.00000
  In5 In 0.33617 0.49999 0.66399 1.00000
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