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Cs(MgPb2)6

Alexandria ALEX

Alex-ID: agm003686540 · Space group: R-3m (#166)

Basic Information

Formula
Cs(MgPb2)6
Alex-ID
agm003686540
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
594.11
ų
Cell a
8.8179
Å
Cell b
8.8179
Å
Cell c
8.8179
Å
α angle
105.40
°
β angle
105.40
°
γ angle
105.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(MgPb2)6
Cs
1.00 · 5.3%
Mg
6.00 · 31.6%
Pb
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.0131
eV/atom
Corrected total energy
-55.1736
eV
Raw total energy
-55.1736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

Cs4Pb9 MgPb Pb

Computed at

2022-04-28 09:08:15.443143

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: agm003686540).

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 agm003686540
data_agm003686540
_cell_length_a     8.81795
_cell_length_b     8.81795
_cell_length_c     8.81795
_cell_angle_alpha  105.40498
_cell_angle_beta   105.40498
_cell_angle_gamma  105.40498
_cell_volume       594.11339
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.71946 0.27073 0.27073 1.00000
  Mg2 Mg 0.27073 0.27073 0.71946 1.00000
  Mg3 Mg 0.27073 0.71946 0.27073 1.00000
  Mg4 Mg 0.72927 0.72927 0.28054 1.00000
  Mg5 Mg 0.28054 0.72927 0.72927 1.00000
  Mg6 Mg 0.72927 0.28054 0.72927 1.00000
  Pb1 Pb 0.88533 0.11467 0.50000 1.00000
  Pb2 Pb 0.83019 0.58352 0.58352 1.00000
  Pb3 Pb 0.58352 0.58352 0.83019 1.00000
  Pb4 Pb 0.41648 0.16981 0.41648 1.00000
  Pb5 Pb 0.41648 0.41648 0.16981 1.00000
  Pb6 Pb 0.16981 0.41648 0.41648 1.00000
  Pb7 Pb 0.11467 0.50000 0.88533 1.00000
  Pb8 Pb 0.50000 0.88533 0.11467 1.00000
  Pb9 Pb 0.11467 0.88533 0.50000 1.00000
  Pb10 Pb 0.88533 0.50000 0.11467 1.00000
  Pb11 Pb 0.50000 0.11467 0.88533 1.00000
  Pb12 Pb 0.58352 0.83019 0.58352 1.00000
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