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Hf3In3Ni2Pd

Alexandria ALEX

Alex-ID: agm034250118 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Hf3In3Ni2Pd
Alex-ID
agm034250118
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
328.01
ų
Cell a
7.3610
Å
Cell b
7.3610
Å
Cell c
6.9901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3In3Ni2Pd
Hf
6.00 · 33.3%
In
6.00 · 33.3%
Ni
4.00 · 22.2%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.4214
eV/atom
Corrected total energy
-117.4445
eV
Raw total energy
-117.4445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0838
eV
DOS at Fermi level
7.7734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_19_spg174

Decomposition

Hf2InPd2 Hf2InNi2 In

Computed at

2025-03-29 17:21:43

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: agm034250118).

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 agm034250118
data_agm034250118
_cell_length_a     7.36097
_cell_length_b     7.36097
_cell_length_c     6.99007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       328.00662
_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 0.06501 0.73285 0.00000 1.00000
  Hf2 Hf 0.66784 0.93499 0.00000 1.00000
  Hf3 Hf 0.26715 0.33216 0.00000 1.00000
  Hf4 Hf 0.69394 0.94498 0.50000 1.00000
  Hf5 Hf 0.05502 0.74896 0.50000 1.00000
  Hf6 Hf 0.25104 0.30606 0.50000 1.00000
  In1 In 0.92919 0.33330 0.75029 1.00000
  In2 In 0.40411 0.07081 0.75029 1.00000
  In3 In 0.66670 0.59589 0.75029 1.00000
  In4 In 0.92919 0.33330 0.24971 1.00000
  In5 In 0.40411 0.07081 0.24971 1.00000
  In6 In 0.66670 0.59589 0.24971 1.00000
  Ni1 Ni 0.66667 0.33333 0.00000 1.00000
  Ni2 Ni 0.66667 0.33333 0.50000 1.00000
  Ni3 Ni 0.00000 0.00000 0.78394 1.00000
  Ni4 Ni 0.00000 0.00000 0.21606 1.00000
  Pd1 Pd 0.33333 0.66667 0.27591 1.00000
  Pd2 Pd 0.33333 0.66667 0.72409 1.00000
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