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RbScPb

Alexandria ALEX

Alex-ID: agm003142199 · Space group: Cm (#8)

Basic Information

Formula
RbScPb
Alex-ID
agm003142199
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
220.23
ų
Cell a
9.1807
Å
Cell b
6.7675
Å
Cell c
3.6847
Å
α angle
105.81
°
β angle
89.96
°
γ angle
88.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbScPb
Sc
2.00 · 33.3%
Pb
2.00 · 33.3%
Rb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2821
eV/atom
Formation energy
-0.0287
eV/atom
Corrected total energy
-22.1872
eV
Raw total energy
-22.1872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.0022
Total magnetisation
0.5692
μB

Additional Information

Prototype ID

ABC_663_spg8

Decomposition

Sc5Pb3 Rb RbPb

Computed at

2015-06-15 08:04:05

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: agm003142199).

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 agm003142199
data_agm003142199
_cell_length_a     9.18071
_cell_length_b     6.76754
_cell_length_c     3.68465
_cell_angle_alpha  105.80563
_cell_angle_beta   89.96095
_cell_angle_gamma  88.89285
_cell_volume       220.22959
_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 0.58227 0.87712 0.42822 1.00000
  Sc2 Sc 0.53092 0.45217 0.71563 1.00000
  Pb1 Pb 0.30209 0.65549 0.31792 1.00000
  Pb2 Pb 0.72690 0.18738 0.08300 1.00000
  Rb1 Rb 0.93427 0.62126 0.80054 1.00000
  Rb2 Rb 0.18295 0.12025 0.05110 1.00000
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