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ZnH6Ru2Pb

Alexandria ALEX

Alex-ID: agm007758216 · Space group: C2/c (#15)

Basic Information

Formula
ZnH6Ru2Pb
Alex-ID
agm007758216
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
208.94
ų
Cell a
6.7578
Å
Cell b
6.7578
Å
Cell c
4.9475
Å
α angle
76.55
°
β angle
76.55
°
γ angle
98.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH6Ru2Pb
Zn
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%
Pb
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
0.0626
eV/atom
Corrected total energy
-84.7020
eV
Raw total energy
-84.7020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
4.6513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_570_spg15

Decomposition

Zn2H6Ru H6Pb Pb Ru

Computed at

2024-05-29 08:18:30.145712

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: agm007758216).

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 agm007758216
data_agm007758216
_cell_length_a     6.75779
_cell_length_b     6.75779
_cell_length_c     4.94749
_cell_angle_alpha  76.55372
_cell_angle_beta   76.55372
_cell_angle_gamma  98.32818
_cell_volume       208.94462
_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
  Zn1 Zn 0.30411 0.69589 0.25000 1.00000
  Zn2 Zn 0.69589 0.30411 0.75000 1.00000
  H1 H 0.49314 0.97960 0.22286 1.00000
  H2 H 0.02040 0.50686 0.27714 1.00000
  H3 H 0.50686 0.02040 0.77714 1.00000
  H4 H 0.97960 0.49314 0.72286 1.00000
  H5 H 0.29768 0.21978 0.34569 1.00000
  H6 H 0.78022 0.70232 0.15431 1.00000
  H7 H 0.70232 0.78022 0.65431 1.00000
  H8 H 0.21978 0.29768 0.84569 1.00000
  H9 H 0.46795 0.32760 0.99662 1.00000
  H10 H 0.67240 0.53205 0.50338 1.00000
  H11 H 0.53205 0.67240 0.00338 1.00000
  H12 H 0.32760 0.46795 0.49662 1.00000
  Ru1 Ru 0.09819 0.31570 0.55894 1.00000
  Ru2 Ru 0.68430 0.90181 0.94106 1.00000
  Ru3 Ru 0.90181 0.68430 0.44106 1.00000
  Ru4 Ru 0.31570 0.09819 0.05894 1.00000
  Pb1 Pb 0.88595 0.11405 0.25000 1.00000
  Pb2 Pb 0.11405 0.88595 0.75000 1.00000
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