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Rb(MgPb3)3

Alexandria ALEX

Alex-ID: agm006020189 · Space group: C2/m (#12)

Basic Information

Formula
Rb(MgPb3)3
Alex-ID
agm006020189
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.83
ų
Cell a
6.2705
Å
Cell b
8.2227
Å
Cell c
8.8641
Å
α angle
83.34
°
β angle
69.29
°
γ angle
70.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(MgPb3)3
Rb
1.00 · 7.7%
Mg
3.00 · 23.1%
Pb
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.0540
eV/atom
Corrected total energy
-39.8287
eV
Raw total energy
-39.8287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

MgPb Rb4Pb9 Pb

Computed at

2023-08-09 22:15:45.478488

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: agm006020189).

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 agm006020189
data_agm006020189
_cell_length_a     6.27045
_cell_length_b     8.22273
_cell_length_c     8.86408
_cell_angle_alpha  83.33613
_cell_angle_beta   69.28621
_cell_angle_gamma  70.84727
_cell_volume       403.82818
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.50000 0.00000 0.50000 1.00000
  Pb1 Pb 0.71040 0.78413 0.77338 1.00000
  Pb2 Pb 0.28960 0.21587 0.22662 1.00000
  Pb3 Pb 0.51622 0.21587 0.77338 1.00000
  Pb4 Pb 0.48378 0.78413 0.22662 1.00000
  Pb5 Pb 0.65873 0.34645 0.36029 1.00000
  Pb6 Pb 0.34127 0.65355 0.63971 1.00000
  Pb7 Pb 0.98097 0.65355 0.36029 1.00000
  Pb8 Pb 0.01903 0.34645 0.63971 1.00000
  Pb9 Pb 0.00000 0.50000 0.00000 1.00000
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