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ZrH6Ru3Pb

Alexandria ALEX

Alex-ID: agm006830803 · Space group: R3m (#160)

Basic Information

Formula
ZrH6Ru3Pb
Alex-ID
agm006830803
Elements
4
Sites
11
Space group
R3m (#160)
Crystal system
trigonal
Volume
118.13
ų
Cell a
4.9805
Å
Cell b
4.9805
Å
Cell c
4.9805
Å
α angle
99.24
°
β angle
99.24
°
γ angle
99.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrH6Ru3Pb
Zr
1.00 · 9.1%
H
6.00 · 54.5%
Ru
3.00 · 27.3%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2595
eV/atom
Formation energy
0.0305
eV/atom
Corrected total energy
-59.1868
eV
Raw total energy
-59.1868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1413
eV
DOS at Fermi level
4.0194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_2_spg146

Decomposition

H6Pb ZrH3Ru Pb Ru

Computed at

2024-01-28 05:48:53.546885

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: agm006830803).

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 agm006830803
data_agm006830803
_cell_length_a     4.98045
_cell_length_b     4.98045
_cell_length_c     4.98045
_cell_angle_alpha  99.23895
_cell_angle_beta   99.23895
_cell_angle_gamma  99.23895
_cell_volume       118.13330
_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 0.50521 0.50521 0.50521 1.00000
  H1 H 0.10223 0.41422 0.70663 1.00000
  H2 H 0.41422 0.70663 0.10223 1.00000
  H3 H 0.41422 0.10223 0.70663 1.00000
  H4 H 0.10223 0.70663 0.41422 1.00000
  H5 H 0.70663 0.41422 0.10223 1.00000
  H6 H 0.70663 0.10223 0.41422 1.00000
  Ru1 Ru 0.10211 0.49266 0.10211 1.00000
  Ru2 Ru 0.10211 0.10211 0.49266 1.00000
  Ru3 Ru 0.49266 0.10211 0.10211 1.00000
  Pb1 Pb 0.92242 0.92242 0.92242 1.00000
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