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HEAS Data Platform · Materials Science Database

Sc4RuPb8

Alexandria ALEX

Alex-ID: agm097808364 · Space group: Amm2 (#38)

Basic Information

Formula
Sc4RuPb8
Alex-ID
agm097808364
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
342.54
ų
Cell a
4.5331
Å
Cell b
8.8331
Å
Cell c
9.6118
Å
α angle
117.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4RuPb8
Sc
4.00 · 30.8%
Ru
1.00 · 7.7%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1555
eV/atom
Formation energy
-0.1308
eV/atom
Corrected total energy
-65.9695
eV
Raw total energy
-65.9695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
8.9969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1211_spg6

Decomposition

Sc2RuPb Pb ScPb

Computed at

2025-06-18 09:41:57

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: agm097808364).

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 agm097808364
data_agm097808364
_cell_length_a     4.53306
_cell_length_b     8.83307
_cell_length_c     9.61178
_cell_angle_alpha  117.12337
_cell_angle_beta   90.00160
_cell_angle_gamma  90.00032
_cell_volume       342.53869
_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 0.92310 0.94557 0.89363 1.00000
  Sc2 Sc 0.92311 0.02105 0.56100 1.00000
  Sc3 Sc 0.92316 0.43349 0.86704 1.00000
  Sc4 Sc 0.92310 0.54008 0.56114 1.00000
  Ru1 Ru 0.42300 0.02894 0.05846 1.00000
  Pb1 Pb 0.92303 0.13223 0.26309 1.00000
  Pb2 Pb 0.42312 0.20797 0.88566 1.00000
  Pb3 Pb 0.92304 0.61751 0.23363 1.00000
  Pb4 Pb 0.42311 0.67757 0.88920 1.00000
  Pb5 Pb 0.42304 0.39538 0.28566 1.00000
  Pb6 Pb 0.42309 0.29621 0.58940 1.00000
  Pb7 Pb 0.42304 0.89278 0.28826 1.00000
  Pb8 Pb 0.42306 0.81122 0.62382 1.00000
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