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RbScPb

Alexandria ALEX

Alex-ID: agm003142183 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
RbScPb
Alex-ID
agm003142183
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
239.60
ų
Cell a
15.8937
Å
Cell b
6.3551
Å
Cell c
6.3551
Å
α angle
136.58
°
β angle
141.27
°
γ angle
38.73
°

Composition

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

Energy & Stability

Energy above hull
0.3397
eV/atom
Formation energy
0.0289
eV/atom
Corrected total energy
-21.8417
eV
Raw total energy
-21.8417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1920
eV
DOS at Fermi level
0.7794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2672_spg8

Decomposition

Sc5Pb3 Rb RbPb

Computed at

2015-06-15 07:50:02

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: agm003142183).

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 agm003142183
data_agm003142183
_cell_length_a     15.89371
_cell_length_b     6.35514
_cell_length_c     6.35514
_cell_angle_alpha  136.57788
_cell_angle_beta   141.27416
_cell_angle_gamma  38.72584
_cell_volume       239.59818
_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
  Pb1 Pb 0.36226 0.04934 0.95066 1.00000
  Pb2 Pb 0.64742 0.92448 0.07552 1.00000
  Sc1 Sc 0.64855 0.58124 0.41876 1.00000
  Sc2 Sc 0.56501 0.35593 0.64407 1.00000
  Rb1 Rb 0.98976 0.92816 0.07184 1.00000
  Rb2 Rb 0.22333 0.92995 0.07005 1.00000
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