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Sc4RuPb

Alexandria ALEX

Alex-ID: agm005802670 · Space group: C2/c (#15)

Basic Information

Formula
Sc4RuPb
Alex-ID
agm005802670
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
282.52
ų
Cell a
5.7743
Å
Cell b
7.5777
Å
Cell c
7.5777
Å
α angle
112.37
°
β angle
102.49
°
γ angle
102.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4RuPb
Sc
8.00 · 66.7%
Ru
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.4047
eV/atom
Corrected total energy
-81.4774
eV
Raw total energy
-81.4774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
13.8014
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Sc2Ru Sc11Ru4 Sc5Pb3

Computed at

2023-07-31 06:15:18.524783

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: agm005802670).

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 agm005802670
data_agm005802670
_cell_length_a     5.77426
_cell_length_b     7.57769
_cell_length_c     7.57768
_cell_angle_alpha  112.37011
_cell_angle_beta   102.48761
_cell_angle_gamma  102.48761
_cell_volume       282.52350
_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
  Sc1 Sc 0.85037 0.65158 0.79749 1.00000
  Sc2 Sc 0.06331 0.94282 0.27661 1.00000
  Sc3 Sc 0.64963 0.20251 0.34842 1.00000
  Sc4 Sc 0.43669 0.72339 0.05718 1.00000
  Sc5 Sc 0.56331 0.27661 0.94282 1.00000
  Sc6 Sc 0.35037 0.79749 0.65158 1.00000
  Sc7 Sc 0.93669 0.05718 0.72339 1.00000
  Sc8 Sc 0.14963 0.34842 0.20251 1.00000
  Ru1 Ru 0.25000 0.99923 0.00077 1.00000
  Ru2 Ru 0.75000 0.00077 0.99923 1.00000
  Pb1 Pb 0.75000 0.62976 0.37024 1.00000
  Pb2 Pb 0.25000 0.37024 0.62976 1.00000
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