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Hf2H7Ir

Alexandria ALEX

Alex-ID: agm006201628 · Space group: P-1 (#2)

Basic Information

Formula
Hf2H7Ir
Alex-ID
agm006201628
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
77.46
ų
Cell a
5.0535
Å
Cell b
3.3965
Å
Cell c
5.3783
Å
α angle
73.63
°
β angle
65.25
°
γ angle
69.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2H7Ir
H
7.00 · 70.0%
Ir
1.00 · 10.0%
Hf
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1769
eV/atom
Formation energy
-0.2627
eV/atom
Corrected total energy
-54.0729
eV
Raw total energy
-54.0729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0900
eV
DOS at Fermi level
3.1804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_511_spg12

Decomposition

HfH3Ir Hf4H15 H2

Computed at

2023-11-19 18:29:20

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: agm006201628).

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 agm006201628
data_agm006201628
_cell_length_a     5.05345
_cell_length_b     3.39646
_cell_length_c     5.37830
_cell_angle_alpha  73.63216
_cell_angle_beta   65.24686
_cell_angle_gamma  69.35710
_cell_volume       77.46431
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.13217 0.70337 0.49101 1.00000
  H3 H 0.70442 0.45947 0.07663 1.00000
  H4 H 0.29558 0.54053 0.92337 1.00000
  H5 H 0.73410 0.83634 0.29777 1.00000
  H6 H 0.26590 0.16366 0.70223 1.00000
  H7 H 0.86783 0.29663 0.50899 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.69451 0.79426 0.69348 1.00000
  Hf2 Hf 0.30549 0.20574 0.30652 1.00000
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