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Ac6Ru2PbI3

Alexandria ALEX

Alex-ID: agm045167697 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Ru2PbI3
Alex-ID
agm045167697
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
459.40
ų
Cell a
7.8556
Å
Cell b
7.8556
Å
Cell c
8.9881
Å
α angle
81.54
°
β angle
98.46
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ru2PbI3
Ac
6.00 · 50.0%
Ru
2.00 · 16.7%
Pb
1.00 · 8.3%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.7515
eV/atom
Corrected total energy
-60.5789
eV
Raw total energy
-60.5789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ac3RuI3 Ac2Ru2I Ac5RuPb2 Ac2Ru

Computed at

2025-03-07 08:25:10

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: agm045167697).

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 agm045167697
data_agm045167697
_cell_length_a     7.85558
_cell_length_b     7.85558
_cell_length_c     8.98809
_cell_angle_alpha  81.53985
_cell_angle_beta   98.46015
_cell_angle_gamma  60.06098
_cell_volume       459.40346
_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
  Ac1 Ac 0.43572 0.93577 0.69195 1.00000
  Ac2 Ac 0.30703 0.69297 0.30945 1.00000
  Ac3 Ac 0.56428 0.06423 0.30805 1.00000
  Ac4 Ac 0.06423 0.56428 0.69195 1.00000
  Ac5 Ac 0.69297 0.30703 0.69055 1.00000
  Ac6 Ac 0.93577 0.43572 0.30805 1.00000
  Ru1 Ru 0.33285 0.33285 0.50000 1.00000
  Ru2 Ru 0.66715 0.66715 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  I1 I 0.15997 0.15997 0.00000 1.00000
  I2 I 0.84003 0.84003 0.00000 1.00000
  I3 I 0.50000 0.50000 0.00000 1.00000
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