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Hf5In5H2

Alexandria ALEX

Alex-ID: agm003374085 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Hf5In5H2
Alex-ID
agm003374085
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.68
ų
Cell a
4.0338
Å
Cell b
5.5844
Å
Cell c
10.6973
Å
α angle
89.24
°
β angle
90.00
°
γ angle
111.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5In5H2
Hf
5.00 · 41.7%
In
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.2014
eV/atom
Corrected total energy
-72.5120
eV
Raw total energy
-72.5120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_42_spg12

Decomposition

Hf2In5 HfInH Hf2In

Computed at

2022-02-08 17:45:14.426698

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: agm003374085).

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 agm003374085
data_agm003374085
_cell_length_a     4.03377
_cell_length_b     5.58441
_cell_length_c     10.69733
_cell_angle_alpha  89.23955
_cell_angle_beta   90.00000
_cell_angle_gamma  111.17166
_cell_volume       224.68282
_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 0.08937 0.17874 0.30403 1.00000
  Hf2 Hf 0.61521 0.23042 0.80042 1.00000
  Hf3 Hf 0.38479 0.76958 0.19958 1.00000
  Hf4 Hf 0.91063 0.82126 0.69597 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.68667 0.37334 0.09878 1.00000
  In3 In 0.79442 0.58885 0.39940 1.00000
  In4 In 0.20558 0.41115 0.60060 1.00000
  In5 In 0.31333 0.62666 0.90122 1.00000
  H1 H 0.05423 0.10847 0.81822 1.00000
  H2 H 0.94577 0.89153 0.18178 1.00000
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