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Ag2H8Ru3Pb

Alexandria ALEX

Alex-ID: agm006705960 · Space group: R3m (#160)

Basic Information

Formula
Ag2H8Ru3Pb
Alex-ID
agm006705960
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
141.39
ų
Cell a
5.9238
Å
Cell b
5.9238
Å
Cell c
5.9238
Å
α angle
58.33
°
β angle
58.33
°
γ angle
58.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2H8Ru3Pb
Ag
2.00 · 14.3%
H
8.00 · 57.1%
Ru
3.00 · 21.4%
Pb
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1643
eV/atom
Formation energy
0.1373
eV/atom
Corrected total energy
-61.2339
eV
Raw total energy
-61.2339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
6.2292
Total magnetisation
0.8316
μB

Additional Information

Prototype ID

AB2C3D8_186_spg160

Decomposition

H8Ru3 Ag H6Pb Ru

Computed at

2024-02-25 03:55:51

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: agm006705960).

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 agm006705960
data_agm006705960
_cell_length_a     5.92382
_cell_length_b     5.92382
_cell_length_c     5.92382
_cell_angle_alpha  58.33446
_cell_angle_beta   58.33446
_cell_angle_gamma  58.33446
_cell_volume       141.38518
_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
  Ag1 Ag 0.13856 0.13856 0.13856 1.00000
  Ag2 Ag 0.49836 0.49836 0.49836 1.00000
  H1 H 0.27129 0.27129 0.27129 1.00000
  H2 H 0.69923 0.69923 0.69923 1.00000
  H3 H 0.70065 0.22070 0.22070 1.00000
  H4 H 0.22070 0.22070 0.70065 1.00000
  H5 H 0.22070 0.70065 0.22070 1.00000
  H6 H 0.81034 0.28660 0.81034 1.00000
  H7 H 0.81034 0.81034 0.28660 1.00000
  H8 H 0.28660 0.81034 0.81034 1.00000
  Ru1 Ru 0.49378 0.00012 0.49378 1.00000
  Ru2 Ru 0.49378 0.49378 0.00012 1.00000
  Ru3 Ru 0.00012 0.49378 0.49378 1.00000
  Pb1 Pb 0.84825 0.84825 0.84825 1.00000
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