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HfZn(H3Ir)2

Alexandria ALEX

Alex-ID: agm007706552 · Space group: C2/c (#15)

Basic Information

Formula
HfZn(H3Ir)2
Alex-ID
agm007706552
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
202.72
ų
Cell a
6.9632
Å
Cell b
6.9632
Å
Cell c
4.9103
Å
α angle
79.88
°
β angle
79.88
°
γ angle
115.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZn(H3Ir)2
Hf
2.00 · 10.0%
Zn
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.2390
eV/atom
Corrected total energy
-101.5644
eV
Raw total energy
-101.5644
eV

Electronic Structure

Indirect band gap
0.0458
eV
Direct band gap
0.0458
eV
DOS at Fermi level
2.2379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1148_spg15

Decomposition

HfH3Ir Hf2HIr6 Zn2H5Ir H2

Computed at

2024-03-16 00:54:15.589699

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: agm007706552).

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 agm007706552
data_agm007706552
_cell_length_a     6.96317
_cell_length_b     6.96317
_cell_length_c     4.91033
_cell_angle_alpha  79.87851
_cell_angle_beta   79.87851
_cell_angle_gamma  115.58674
_cell_volume       202.72434
_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 0.90451 0.09549 0.75000 1.00000
  Hf2 Hf 0.09549 0.90451 0.25000 1.00000
  Zn1 Zn 0.29105 0.70895 0.75000 1.00000
  Zn2 Zn 0.70895 0.29105 0.25000 1.00000
  H1 H 0.39850 0.03997 0.93324 1.00000
  H2 H 0.96003 0.60150 0.56676 1.00000
  H3 H 0.60150 0.96003 0.06676 1.00000
  H4 H 0.03997 0.39850 0.43324 1.00000
  H5 H 0.22745 0.28985 0.81949 1.00000
  H6 H 0.71015 0.77255 0.68051 1.00000
  H7 H 0.77255 0.71015 0.18051 1.00000
  H8 H 0.28985 0.22745 0.31949 1.00000
  H9 H 0.55102 0.33448 0.55616 1.00000
  H10 H 0.66552 0.44898 0.94384 1.00000
  H11 H 0.44898 0.66552 0.44384 1.00000
  H12 H 0.33448 0.55102 0.05616 1.00000
  Ir1 Ir 0.10045 0.31276 0.14168 1.00000
  Ir2 Ir 0.68724 0.89955 0.35832 1.00000
  Ir3 Ir 0.89955 0.68724 0.85832 1.00000
  Ir4 Ir 0.31276 0.10045 0.64168 1.00000
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