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ZrH4Ru

Alexandria ALEX

Alex-ID: agm007618367 · Space group: Cm (#8)

Basic Information

Formula
ZrH4Ru
Alex-ID
agm007618367
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
104.89
ų
Cell a
5.0187
Å
Cell b
5.0187
Å
Cell c
7.0003
Å
α angle
68.41
°
β angle
111.59
°
γ angle
139.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrH4Ru
Zr
2.00 · 16.7%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-0.2874
eV/atom
Corrected total energy
-65.0142
eV
Raw total energy
-65.0142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1256
eV
DOS at Fermi level
4.5940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_81_spg71

Decomposition

ZrH3Ru H2

Computed at

2025-05-29 17:26:26

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: agm007618367).

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 agm007618367
data_agm007618367
_cell_length_a     5.01874
_cell_length_b     5.01874
_cell_length_c     7.00028
_cell_angle_alpha  68.41449
_cell_angle_beta   111.58551
_cell_angle_gamma  139.71524
_cell_volume       104.88961
_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
  Zr1 Zr 0.54200 0.45800 0.54482 1.00000
  Zr2 Zr 0.09172 0.90828 0.00180 1.00000
  H1 H 0.90172 0.09828 0.44784 1.00000
  H2 H 0.34803 0.65197 0.23042 1.00000
  H3 H 0.25966 0.74034 0.54544 1.00000
  H4 H 0.67805 0.32195 0.17983 1.00000
  H5 H 0.81331 0.18669 0.73669 1.00000
  H6 H 0.06145 0.93855 0.28621 1.00000
  H7 H 0.11159 0.88841 0.72098 1.00000
  H8 H 0.50736 0.49264 0.82014 1.00000
  Ru1 Ru 0.86397 0.13603 0.18602 1.00000
  Ru2 Ru 0.31591 0.68409 0.79982 1.00000
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