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Ac8Ru2Pb

Alexandria ALEX

Alex-ID: agm003514367 · Space group: C2/m (#12)

Basic Information

Formula
Ac8Ru2Pb
Alex-ID
agm003514367
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
436.91
ų
Cell a
6.8473
Å
Cell b
8.3592
Å
Cell c
8.3592
Å
α angle
66.30
°
β angle
93.54
°
γ angle
93.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Ru2Pb
Ac
8.00 · 72.7%
Ru
2.00 · 18.2%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-0.1113
eV/atom
Corrected total energy
-56.3524
eV
Raw total energy
-56.3524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
12.5485
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_444_spg12

Decomposition

Ac3Ru Ac4Ru Ac5RuPb2

Computed at

2022-03-17 10:16:02.465488

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: agm003514367).

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 agm003514367
data_agm003514367
_cell_length_a     6.84731
_cell_length_b     8.35915
_cell_length_c     8.35915
_cell_angle_alpha  66.29886
_cell_angle_beta   93.54238
_cell_angle_gamma  93.54238
_cell_volume       436.90795
_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 0.82702 0.13170 0.57347 1.00000
  Ac2 Ac 0.17298 0.42653 0.86830 1.00000
  Ac3 Ac 0.60797 0.13176 0.13176 1.00000
  Ac4 Ac 0.39203 0.86824 0.86824 1.00000
  Ac5 Ac 0.82702 0.57347 0.13170 1.00000
  Ac6 Ac 0.17298 0.86830 0.42653 1.00000
  Ac7 Ac 0.31453 0.38028 0.38028 1.00000
  Ac8 Ac 0.68547 0.61972 0.61972 1.00000
  Ru1 Ru 0.01596 0.22458 0.22458 1.00000
  Ru2 Ru 0.98404 0.77542 0.77542 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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