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HfIn2H

Alexandria ALEX

Alex-ID: agm005677194 · Space group: P-6m2 (#187)

Basic Information

Formula
HfIn2H
Alex-ID
agm005677194
Elements
3
Sites
4
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
75.54
ų
Cell a
3.3549
Å
Cell b
3.3549
Å
Cell c
7.7507
Å
α angle
89.98
°
β angle
89.98
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfIn2H
Hf
1.00 · 25.0%
In
2.00 · 50.0%
H
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.2431
eV/atom
Corrected total energy
-19.7050
eV
Raw total energy
-19.7050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5616_spg187

Decomposition

HfInH In

Computed at

2023-07-10 02:36:49.189359

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: agm005677194).

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 agm005677194
data_agm005677194
_cell_length_a     3.35489
_cell_length_b     3.35489
_cell_length_c     7.75073
_cell_angle_alpha  89.98322
_cell_angle_beta   89.98322
_cell_angle_gamma  59.99054
_cell_volume       75.54183
_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 0.54176 0.54176 0.37498 1.00000
  In1 In 0.87512 0.87512 0.05817 1.00000
  In2 In 0.87468 0.87468 0.69179 1.00000
  H1 H 0.20844 0.20844 0.37505 1.00000
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