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RbInPb

Alexandria ALEX

Alex-ID: agm003134331 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
RbInPb
Alex-ID
agm003134331
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
230.97
ų
Cell a
9.4127
Å
Cell b
9.4127
Å
Cell c
5.1533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbInPb
Pb
2.00 · 33.3%
Rb
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.1378
eV/atom
Corrected total energy
-15.7180
eV
Raw total energy
-15.7180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
1.0120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

RbInPb

Computed at

2015-06-21 17:19:28

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: agm003134331).

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 agm003134331
data_agm003134331
_cell_length_a     9.41272
_cell_length_b     9.41272
_cell_length_c     5.15326
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.61059
_cell_volume       230.96966
_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 0.85564 0.14436 0.25000 1.00000
  Pb2 Pb 0.14436 0.85564 0.75000 1.00000
  Rb1 Rb 0.58611 0.41389 0.25000 1.00000
  Rb2 Rb 0.41389 0.58611 0.75000 1.00000
  In1 In 0.24834 0.75166 0.25000 1.00000
  In2 In 0.75166 0.24834 0.75000 1.00000
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