Navigation

HEAS Data Platform · Materials Science Database

Hf4Zr5In2

Alexandria ALEX

Alex-ID: agm005676170 · Space group: Fmmm (#69)

Basic Information

Formula
Hf4Zr5In2
Alex-ID
agm005676170
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
278.80
ų
Cell a
5.8286
Å
Cell b
5.5102
Å
Cell c
10.6356
Å
α angle
81.67
°
β angle
74.10
°
γ angle
58.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Zr5In2
Hf
4.00 · 36.4%
Zr
5.00 · 45.5%
In
2.00 · 18.2%

Energy & Stability

Energy above hull
0.6725
eV/atom
Formation energy
0.5086
eV/atom
Corrected total energy
-82.4991
eV
Raw total energy
-82.4991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
14.6741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

HfZr5In2 Hf

Computed at

2023-06-22 20:49:20.293330

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: agm005676170).

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 agm005676170
data_agm005676170
_cell_length_a     5.82858
_cell_length_b     5.51020
_cell_length_c     10.63561
_cell_angle_alpha  81.66722
_cell_angle_beta   74.09682
_cell_angle_gamma  58.06954
_cell_volume       278.80039
_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 0.80165 0.65413 0.74258 1.00000
  Hf2 Hf 0.19835 0.34587 0.25742 1.00000
  Hf3 Hf 0.54423 0.65413 0.25742 1.00000
  Hf4 Hf 0.45577 0.34587 0.74258 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Zr4 Zr 0.25000 0.50000 0.50000 1.00000
  Zr5 Zr 0.75000 0.50000 0.50000 1.00000
  In1 In 0.90433 1.00000 0.19134 1.00000
  In2 In 0.09567 0.00000 0.80866 1.00000
Get direct link