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HfIn(H4Ir)2

Alexandria ALEX

Alex-ID: agm007451052 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
HfIn(H4Ir)2
Alex-ID
agm007451052
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
120.15
ų
Cell a
4.9901
Å
Cell b
4.0249
Å
Cell c
6.3321
Å
α angle
87.26
°
β angle
95.01
°
γ angle
72.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfIn(H4Ir)2
Hf
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1882
eV/atom
Formation energy
-0.1049
eV/atom
Corrected total energy
-57.6216
eV
Raw total energy
-57.6216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

Hf4H15 In3Ir InH6Ir HfIr3

Computed at

2025-05-28 04:57:45

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: agm007451052).

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 agm007451052
data_agm007451052
_cell_length_a     4.99008
_cell_length_b     4.02491
_cell_length_c     6.33211
_cell_angle_alpha  87.25966
_cell_angle_beta   95.00616
_cell_angle_gamma  72.05286
_cell_volume       120.15329
_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 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.16627 0.83117 0.59841 1.00000
  H2 H 0.43479 0.26079 0.04826 1.00000
  H3 H 0.83373 0.16883 0.40159 1.00000
  H4 H 0.56521 0.73921 0.95174 1.00000
  H5 H 0.33028 0.67571 0.31019 1.00000
  H6 H 0.66972 0.32429 0.68981 1.00000
  H7 H 0.83701 0.65636 0.34810 1.00000
  H8 H 0.16299 0.34364 0.65190 1.00000
  Ir1 Ir 0.63480 0.45694 0.21125 1.00000
  Ir2 Ir 0.36520 0.54306 0.78875 1.00000
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