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Hf3(H4Ir)2

Alexandria ALEX

Alex-ID: agm006373386 · Space group: P-1 (#2)

Basic Information

Formula
Hf3(H4Ir)2
Alex-ID
agm006373386
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.32
ų
Cell a
4.5670
Å
Cell b
5.0752
Å
Cell c
5.9565
Å
α angle
82.04
°
β angle
64.70
°
γ angle
83.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(H4Ir)2
Hf
3.00 · 23.1%
H
8.00 · 61.5%
Ir
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1591
eV/atom
Formation energy
-0.3524
eV/atom
Corrected total energy
-78.0817
eV
Raw total energy
-78.0817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
1.8820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_612_spg2

Decomposition

Hf4H15 HfIr2 HfIr3

Computed at

2024-02-25 00:10:15

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: agm006373386).

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 agm006373386
data_agm006373386
_cell_length_a     4.56698
_cell_length_b     5.07517
_cell_length_c     5.95648
_cell_angle_alpha  82.03554
_cell_angle_beta   64.69850
_cell_angle_gamma  83.08324
_cell_volume       123.32332
_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 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.69250 0.20706 0.58383 1.00000
  Hf3 Hf 0.30750 0.79294 0.41617 1.00000
  H1 H 0.28355 0.05693 0.64258 1.00000
  H2 H 0.71645 0.94307 0.35742 1.00000
  H3 H 0.11049 0.64538 0.20476 1.00000
  H4 H 0.56453 0.61046 0.61422 1.00000
  H5 H 0.75386 0.66686 0.08877 1.00000
  H6 H 0.43547 0.38954 0.38578 1.00000
  H7 H 0.88951 0.35462 0.79524 1.00000
  H8 H 0.24614 0.33314 0.91123 1.00000
  Ir1 Ir 0.70488 0.69121 0.82177 1.00000
  Ir2 Ir 0.29512 0.30879 0.17823 1.00000
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