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Hf3Zr5In

Alexandria ALEX

Alex-ID: agm003564530 · Space group: C2/m (#12)

Basic Information

Formula
Hf3Zr5In
Alex-ID
agm003564530
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
449.06
ų
Cell a
6.8692
Å
Cell b
6.8692
Å
Cell c
10.7391
Å
α angle
87.20
°
β angle
87.20
°
γ angle
62.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Zr5In
Hf
6.00 · 33.3%
Zr
10.00 · 55.6%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.7046
eV/atom
Formation energy
0.5928
eV/atom
Corrected total energy
-140.0718
eV
Raw total energy
-140.0718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
22.9024
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB3C5_204_spg12

Decomposition

HfZr2 Zr3In Hf

Computed at

2022-03-25 10:06:24.509621

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: agm003564530).

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 agm003564530
data_agm003564530
_cell_length_a     6.86920
_cell_length_b     6.86920
_cell_length_c     10.73910
_cell_angle_alpha  87.20087
_cell_angle_beta   87.20087
_cell_angle_gamma  62.57798
_cell_volume       449.06170
_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 0.65037 0.65037 0.78801 1.00000
  Hf2 Hf 0.74056 0.74056 0.51853 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
  Hf4 Hf 0.00000 0.00000 0.50000 1.00000
  Hf5 Hf 0.34963 0.34963 0.21199 1.00000
  Hf6 Hf 0.25944 0.25944 0.48147 1.00000
  Zr1 Zr 0.92621 0.34957 0.24014 1.00000
  Zr2 Zr 0.33143 0.66857 0.00000 1.00000
  Zr3 Zr 0.76045 0.76045 0.01924 1.00000
  Zr4 Zr 0.51465 0.51465 0.38013 1.00000
  Zr5 Zr 0.48535 0.48535 0.61987 1.00000
  Zr6 Zr 0.23955 0.23955 0.98076 1.00000
  Zr7 Zr 0.34957 0.92621 0.24014 1.00000
  Zr8 Zr 0.66857 0.33143 0.00000 1.00000
  Zr9 Zr 0.07379 0.65043 0.75986 1.00000
  Zr10 Zr 0.65043 0.07379 0.75986 1.00000
  In1 In 0.11643 0.11643 0.73662 1.00000
  In2 In 0.88357 0.88357 0.26338 1.00000
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