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HfZn2H7

Alexandria ALEX

Alex-ID: agm006202002 · Space group: P1 (#1)

Basic Information

Formula
HfZn2H7
Alex-ID
agm006202002
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
89.29
ų
Cell a
5.5636
Å
Cell b
5.7722
Å
Cell c
5.9076
Å
α angle
123.64
°
β angle
34.43
°
γ angle
117.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZn2H7
H
7.00 · 70.0%
Zn
2.00 · 20.0%
Hf
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
-0.0648
eV/atom
Corrected total energy
-35.8360
eV
Raw total energy
-35.8360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_759_spg12

Decomposition

ZnH2 Hf4H15 Zn

Computed at

2024-02-01 15:07:58

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: agm006202002).

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 agm006202002
data_agm006202002
_cell_length_a     5.56356
_cell_length_b     5.77216
_cell_length_c     5.90764
_cell_angle_alpha  123.64356
_cell_angle_beta   34.43017
_cell_angle_gamma  117.70016
_cell_volume       89.28649
_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 0.22765 0.67470 0.08469 1.00000
  H2 H 0.83890 0.09643 0.70398 1.00000
  H3 H 0.67653 0.32594 0.50521 1.00000
  H4 H 0.25222 0.09642 0.93848 1.00000
  H5 H 0.08906 0.86861 0.67422 1.00000
  H6 H 0.42937 0.38862 0.41954 1.00000
  H7 H 0.81586 0.53205 0.96495 1.00000
  Zn1 Zn 0.27604 0.04101 0.15823 1.00000
  Zn2 Zn 0.57301 0.75339 0.11203 1.00000
  Hf1 Hf 0.05377 0.28022 0.90684 1.00000
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