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Rb3GePb

Alexandria ALEX

Alex-ID: agm003726537 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
Rb3GePb
Alex-ID
agm003726537
Elements
3
Sites
20
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
1,019.40
ų
Cell a
9.0677
Å
Cell b
7.7589
Å
Cell c
14.4933
Å
α angle
90.00
°
β angle
91.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3GePb
Rb
12.00 · 60.0%
Ge
4.00 · 20.0%
Pb
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.1174
eV/atom
Corrected total energy
-47.2619
eV
Raw total energy
-47.2619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0952
eV
DOS at Fermi level
3.1570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5845_spg13

Decomposition

RbGe Rb RbPb

Computed at

2022-04-16 00:23:48.705919

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: agm003726537).

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 agm003726537
data_agm003726537
_cell_length_a     9.06766
_cell_length_b     7.75893
_cell_length_c     14.49332
_cell_angle_alpha  90.00000
_cell_angle_beta   91.34906
_cell_angle_gamma  90.00000
_cell_volume       1019.39899
_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
  Rb1 Rb 0.51035 0.18832 0.38093 1.00000
  Rb2 Rb 0.51035 0.81168 0.88093 1.00000
  Rb3 Rb 0.25613 0.35946 0.84152 1.00000
  Rb4 Rb 0.13382 0.81954 0.06888 1.00000
  Rb5 Rb 0.25613 0.64054 0.34152 1.00000
  Rb6 Rb 0.48965 0.81168 0.61907 1.00000
  Rb7 Rb 0.86618 0.81954 0.43112 1.00000
  Rb8 Rb 0.74387 0.35946 0.65848 1.00000
  Rb9 Rb 0.86618 0.18046 0.93112 1.00000
  Rb10 Rb 0.74387 0.64054 0.15848 1.00000
  Rb11 Rb 0.48965 0.18832 0.11907 1.00000
  Rb12 Rb 0.13382 0.18046 0.56888 1.00000
  Ge1 Ge 0.12845 0.07495 0.29481 1.00000
  Ge2 Ge 0.87155 0.07495 0.20519 1.00000
  Ge3 Ge 0.12845 0.92505 0.79481 1.00000
  Ge4 Ge 0.87155 0.92505 0.70519 1.00000
  Pb1 Pb 0.08698 0.33507 0.15518 1.00000
  Pb2 Pb 0.08698 0.66493 0.65518 1.00000
  Pb3 Pb 0.91302 0.33507 0.34482 1.00000
  Pb4 Pb 0.91302 0.66493 0.84482 1.00000
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