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Hf5(ZnH)2

Alexandria ALEX

Alex-ID: agm003313992 · Space group: Ima2 (#46)

Alexandria Database API

Basic Information

Formula
Hf5(ZnH)2
Alex-ID
agm003313992
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
301.52
ų
Cell a
7.0771
Å
Cell b
5.7368
Å
Cell c
8.7124
Å
α angle
109.22
°
β angle
113.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5(ZnH)2
Hf
10.00 · 55.6%
Zn
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2530
eV/atom
Formation energy
-0.0567
eV/atom
Corrected total energy
-118.6274
eV
Raw total energy
-118.6274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
16.4281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

Hf2H3 Hf3Zn2 Hf2Zn

Computed at

2022-01-19 22:25:10.687319

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: agm003313992).

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 agm003313992
data_agm003313992
_cell_length_a     7.07709
_cell_length_b     5.73677
_cell_length_c     8.71240
_cell_angle_alpha  109.22207
_cell_angle_beta   113.96324
_cell_angle_gamma  90.00000
_cell_volume       301.52424
_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 0.21000 0.67459 0.92305 1.00000
  Hf2 Hf 0.79000 0.75154 0.07696 1.00000
  Hf3 Hf 0.21305 0.17459 0.92305 1.00000
  Hf4 Hf 0.78696 0.25154 0.07695 1.00000
  Hf5 Hf 0.20835 0.10548 0.29779 1.00000
  Hf6 Hf 0.79165 0.80769 0.70221 1.00000
  Hf7 Hf 0.58944 0.60548 0.29779 1.00000
  Hf8 Hf 0.41056 0.30769 0.70221 1.00000
  Hf9 Hf 0.08737 0.73760 0.50000 1.00000
  Hf10 Hf 0.91263 0.23760 0.50000 1.00000
  Zn1 Zn 0.16479 0.55737 0.19662 1.00000
  Zn2 Zn 0.83521 0.36075 0.80338 1.00000
  Zn3 Zn 0.53182 0.05737 0.19661 1.00000
  Zn4 Zn 0.46818 0.86075 0.80338 1.00000
  H1 H 1.00000 0.95633 0.00000 1.00000
  H2 H 0.50000 0.45633 0.00000 1.00000
  H3 H 0.17515 0.38465 0.50000 1.00000
  H4 H 0.82485 0.88465 0.50000 1.00000
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