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Hf3H3Ir

Alexandria ALEX

Alex-ID: agm003548705 · Space group: R-3 (#148)

Basic Information

Formula
Hf3H3Ir
Alex-ID
agm003548705
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
187.98
ų
Cell a
5.7808
Å
Cell b
5.7808
Å
Cell c
7.3025
Å
α angle
66.68
°
β angle
66.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3H3Ir
Hf
6.00 · 42.9%
H
6.00 · 42.9%
Ir
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2307
eV/atom
Formation energy
-0.4435
eV/atom
Corrected total energy
-103.0896
eV
Raw total energy
-103.0896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
5.7767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_284_spg148

Decomposition

Hf5Ir3 Hf4H7 HfIr

Computed at

2022-03-24 17:20:19.561387

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: agm003548705).

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 agm003548705
data_agm003548705
_cell_length_a     5.78085
_cell_length_b     5.78085
_cell_length_c     7.30251
_cell_angle_alpha  66.68335
_cell_angle_beta   66.68335
_cell_angle_gamma  60.00000
_cell_volume       187.97694
_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 0.23249 0.58187 0.28043 1.00000
  Hf2 Hf 0.90521 0.23249 0.28043 1.00000
  Hf3 Hf 0.58187 0.90521 0.28043 1.00000
  Hf4 Hf 0.41813 0.09479 0.71957 1.00000
  Hf5 Hf 0.09479 0.76751 0.71957 1.00000
  Hf6 Hf 0.76751 0.41813 0.71957 1.00000
  H1 H 0.47680 0.79410 0.59438 1.00000
  H2 H 0.79410 0.13472 0.59438 1.00000
  H3 H 0.13472 0.47680 0.59438 1.00000
  H4 H 0.86528 0.52320 0.40562 1.00000
  H5 H 0.20590 0.86528 0.40562 1.00000
  H6 H 0.52320 0.20590 0.40562 1.00000
  Ir1 Ir 0.33339 0.33339 0.99984 1.00000
  Ir2 Ir 0.66661 0.66661 0.00016 1.00000
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