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Rb(Ga2Pb)2

Alexandria ALEX

Alex-ID: agm096288078 · Space group: Cm (#8)

Basic Information

Formula
Rb(Ga2Pb)2
Alex-ID
agm096288078
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
197.63
ų
Cell a
4.1963
Å
Cell b
6.8904
Å
Cell c
7.1814
Å
α angle
96.20
°
β angle
106.68
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Ga2Pb)2
Rb
1.00 · 14.3%
Ga
4.00 · 57.1%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.0189
eV/atom
Corrected total energy
-20.6342
eV
Raw total energy
-20.6342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_173_spg1

Decomposition

RbGa7 Rb4Pb9 Pb

Computed at

2025-04-10 19:01:24

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: agm096288078).

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 agm096288078
data_agm096288078
_cell_length_a     4.19631
_cell_length_b     6.89045
_cell_length_c     7.18145
_cell_angle_alpha  96.20326
_cell_angle_beta   106.67721
_cell_angle_gamma  90.09865
_cell_volume       197.63179
_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 0.25410 0.76588 0.00776 1.00000
  Ga1 Ga 0.57455 0.50131 0.64479 1.00000
  Ga2 Ga 0.94475 0.56054 0.38382 1.00000
  Ga3 Ga 0.06084 0.24284 0.61982 1.00000
  Ga4 Ga 0.39778 0.25565 0.30501 1.00000
  Pb1 Pb 0.74263 0.25610 0.98174 1.00000
  Pb2 Pb 0.52534 0.91769 0.55706 1.00000
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