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Hf3Zr3H8

Alexandria ALEX

Alex-ID: agm005696933 · Space group: R-3m (#166)

Basic Information

Formula
Hf3Zr3H8
Alex-ID
agm005696933
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.93
ų
Cell a
6.0764
Å
Cell b
6.0764
Å
Cell c
6.0764
Å
α angle
60.08
°
β angle
60.08
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Zr3H8
Hf
3.00 · 21.4%
Zr
3.00 · 21.4%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-0.4744
eV/atom
Corrected total energy
-88.0638
eV
Raw total energy
-88.0638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Hf(Zr2H5)2 Hf HfH

Computed at

2023-06-29 09:40:56.257407

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: agm005696933).

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 agm005696933
data_agm005696933
_cell_length_a     6.07644
_cell_length_b     6.07644
_cell_length_c     6.07644
_cell_angle_alpha  60.07846
_cell_angle_beta   60.07846
_cell_angle_gamma  60.07846
_cell_volume       158.92917
_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 0.50000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.37444 0.37444 0.37444 1.00000
  Zr2 Zr 0.62556 0.62556 0.62556 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.76561 0.76561 0.76561 1.00000
  H2 H 0.20696 0.76151 0.76151 1.00000
  H3 H 0.76151 0.20696 0.76151 1.00000
  H4 H 0.76151 0.76151 0.20696 1.00000
  H5 H 0.23439 0.23439 0.23439 1.00000
  H6 H 0.79304 0.23849 0.23849 1.00000
  H7 H 0.23849 0.79304 0.23849 1.00000
  H8 H 0.23849 0.23849 0.79304 1.00000
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