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Hf5(InH)2

Alexandria ALEX

Alex-ID: agm007244703 · Space group: Cc (#9)

Basic Information

Formula
Hf5(InH)2
Alex-ID
agm007244703
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
320.11
ų
Cell a
6.0340
Å
Cell b
6.0340
Å
Cell c
11.4219
Å
α angle
81.75
°
β angle
81.75
°
γ angle
51.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5(InH)2
Hf
10.00 · 55.6%
In
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-0.2038
eV/atom
Corrected total energy
-127.2399
eV
Raw total energy
-127.2399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1111
eV
DOS at Fermi level
12.0316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1752_spg9

Decomposition

Hf4H7 HfInH Hf2In

Computed at

2024-03-05 07:48:10.549152

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: agm007244703).

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 agm007244703
data_agm007244703
_cell_length_a     6.03395
_cell_length_b     6.03395
_cell_length_c     11.42191
_cell_angle_alpha  81.74951
_cell_angle_beta   81.74951
_cell_angle_gamma  51.23331
_cell_volume       320.11093
_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 0.28051 0.22403 0.67589 1.00000
  Hf2 Hf 0.70488 0.64133 0.81539 1.00000
  Hf3 Hf 0.22403 0.28051 0.17589 1.00000
  Hf4 Hf 0.64133 0.70488 0.31539 1.00000
  Hf5 Hf 0.51200 0.55362 0.59919 1.00000
  Hf6 Hf 0.78916 0.85823 0.04585 1.00000
  Hf7 Hf 0.55362 0.51200 0.09919 1.00000
  Hf8 Hf 0.85823 0.78916 0.54585 1.00000
  Hf9 Hf 0.99182 0.93336 0.25039 1.00000
  Hf10 Hf 0.93336 0.99182 0.75039 1.00000
  In1 In 0.14444 0.07959 0.96297 1.00000
  In2 In 0.07959 0.14444 0.46297 1.00000
  In3 In 0.34965 0.42839 0.89188 1.00000
  In4 In 0.42839 0.34965 0.39188 1.00000
  H1 H 0.88525 0.75942 0.37653 1.00000
  H2 H 0.34647 0.84586 0.71791 1.00000
  H3 H 0.75942 0.88525 0.87653 1.00000
  H4 H 0.84586 0.34647 0.21791 1.00000
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