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Hf3Zr5In3

Alexandria ALEX

Alex-ID: agm005685017 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Hf3Zr5In3
Alex-ID
agm005685017
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
268.92
ų
Cell a
3.1124
Å
Cell b
9.9885
Å
Cell c
9.9885
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Zr5In3
Hf
3.00 · 27.3%
Zr
5.00 · 45.5%
In
3.00 · 27.3%

Energy & Stability

Energy above hull
0.5851
eV/atom
Formation energy
0.3751
eV/atom
Corrected total energy
-76.7834
eV
Raw total energy
-76.7834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6983
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

Hf5ZrIn2 HfZr5In2 ZrIn

Computed at

2023-06-23 01:21:40.443437

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: agm005685017).

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 agm005685017
data_agm005685017
_cell_length_a     3.11236
_cell_length_b     9.98846
_cell_length_c     9.98846
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00037
_cell_angle_gamma  89.99996
_cell_volume       268.91658
_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 0.83374 0.00000 1.00000
  Hf2 Hf 0.50000 0.16626 0.16626 1.00000
  Hf3 Hf 0.50000 0.00000 0.83374 1.00000
  Zr1 Zr 0.50000 0.66667 0.33333 1.00000
  Zr2 Zr 0.50000 0.33333 0.66667 1.00000
  Zr3 Zr 0.50000 0.33349 1.00000 1.00000
  Zr4 Zr 0.50000 0.66651 0.66651 1.00000
  Zr5 Zr 0.50000 1.00000 0.33349 1.00000
  In1 In 0.00000 0.58484 0.00000 1.00000
  In2 In 1.00000 0.00000 0.58484 1.00000
  In3 In 0.00000 0.41516 0.41516 1.00000
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