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ZrHRu3

Alexandria ALEX

Alex-ID: agm006646595 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ZrHRu3
Alex-ID
agm006646595
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
129.17
ų
Cell a
5.7024
Å
Cell b
5.7024
Å
Cell c
4.5870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrHRu3
Zr
2.00 · 20.0%
H
2.00 · 20.0%
Ru
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1621
eV/atom
Formation energy
-0.1657
eV/atom
Corrected total energy
-80.8873
eV
Raw total energy
-80.8873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
12.3476
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC3_4609_spg176

Decomposition

ZrH3Ru Ru ZrRu

Computed at

2025-05-27 12:47:32

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: agm006646595).

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 agm006646595
data_agm006646595
_cell_length_a     5.70241
_cell_length_b     5.70241
_cell_length_c     4.58698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       129.17378
_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 0.66667 0.33333 0.25000 1.00000
  Zr2 Zr 0.33333 0.66667 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.16857 0.83143 0.25000 1.00000
  Ru2 Ru 0.83143 0.66285 0.75000 1.00000
  Ru3 Ru 0.66285 0.83143 0.25000 1.00000
  Ru4 Ru 0.16857 0.33715 0.25000 1.00000
  Ru5 Ru 0.33715 0.16857 0.75000 1.00000
  Ru6 Ru 0.83143 0.16857 0.75000 1.00000
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