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Hf5(ZrH)2

Alexandria ALEX

Alex-ID: agm007174825 · Space group: C2/m (#12)

Basic Information

Formula
Hf5(ZrH)2
Alex-ID
agm007174825
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.68
ų
Cell a
5.4814
Å
Cell b
5.4814
Å
Cell c
7.4696
Å
α angle
78.79
°
β angle
78.79
°
γ angle
47.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5(ZrH)2
Hf
5.00 · 55.6%
Zr
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.1181
eV/atom
Corrected total energy
-74.4062
eV
Raw total energy
-74.4062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
8.7426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_119_spg12

Decomposition

HfZr2 ZrH2 Hf

Computed at

2024-03-15 16:16:48.678951

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: agm007174825).

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 agm007174825
data_agm007174825
_cell_length_a     5.48142
_cell_length_b     5.48142
_cell_length_c     7.46964
_cell_angle_alpha  78.79164
_cell_angle_beta   78.79164
_cell_angle_gamma  47.88547
_cell_volume       162.67672
_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 0.29606 0.29606 0.66479 1.00000
  Hf2 Hf 0.70394 0.70394 0.33521 1.00000
  Hf3 Hf 0.13782 0.13782 0.07353 1.00000
  Hf4 Hf 0.86218 0.86218 0.92647 1.00000
  Hf5 Hf 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.41970 0.41970 0.21071 1.00000
  Zr2 Zr 0.58030 0.58030 0.78929 1.00000
  H1 H 0.19800 0.19800 0.32450 1.00000
  H2 H 0.80200 0.80200 0.67550 1.00000
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