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RuPb2ClO4

Alexandria ALEX

Alex-ID: agm004770643 · Space group: C2/m (#12)

Basic Information

Formula
RuPb2ClO4
Alex-ID
agm004770643
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.81
ų
Cell a
3.3891
Å
Cell b
5.2129
Å
Cell c
8.8906
Å
α angle
80.16
°
β angle
79.01
°
γ angle
71.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuPb2ClO4
Ru
1.00 · 12.5%
Pb
2.00 · 25.0%
Cl
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
-1.3543
eV/atom
Corrected total energy
-48.6138
eV
Raw total energy
-45.8047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1216
eV
DOS at Fermi level
2.8123
Total magnetisation
0.9246
μB

Additional Information

Prototype ID

ABC2D4_697_spg12

Decomposition

Ru2Pb2O7 Pb2Cl2O

Computed at

2022-07-18 16:07:23.900156

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: agm004770643).

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 agm004770643
data_agm004770643
_cell_length_a     3.38906
_cell_length_b     5.21292
_cell_length_c     8.89056
_cell_angle_alpha  80.16380
_cell_angle_beta   79.01226
_cell_angle_gamma  71.03057
_cell_volume       144.80925
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.82263 0.57926 0.77547 1.00000
  Pb2 Pb 0.17737 0.42074 0.22453 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  O1 O 0.14481 0.91570 0.79468 1.00000
  O2 O 0.39300 0.25286 0.96113 1.00000
  O3 O 0.85519 0.08430 0.20532 1.00000
  O4 O 0.60700 0.74714 0.03887 1.00000
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