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Mn2PbCl6

Alexandria ALEX

Alex-ID: agm005654769 · Space group: P-31m (#162)

Basic Information

Formula
Mn2PbCl6
Alex-ID
agm005654769
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
235.60
ų
Cell a
6.2991
Å
Cell b
6.5718
Å
Cell c
6.5718
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2PbCl6
Mn
2.00 · 22.2%
Pb
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-1.4995
eV/atom
Corrected total energy
-43.0657
eV
Raw total energy
-43.0657
eV

Electronic Structure

Indirect band gap
2.0291
eV
Direct band gap
2.0731
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C6_4_spg162

Decomposition

PbCl2 MnCl2

Computed at

2023-07-06 18:43:33.764317

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: agm005654769).

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 agm005654769
data_agm005654769
_cell_length_a     6.29906
_cell_length_b     6.57183
_cell_length_c     6.57183
_cell_angle_alpha  119.99942
_cell_angle_beta   90.00021
_cell_angle_gamma  90.00022
_cell_volume       235.60340
_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
  Mn1 Mn 0.50000 0.66667 0.33333 1.00000
  Mn2 Mn 0.50000 0.33333 0.66667 1.00000
  Pb1 Pb 0.00000 1.00000 1.00000 1.00000
  Cl1 Cl 0.72649 0.63710 0.63710 1.00000
  Cl2 Cl 0.27351 0.63710 0.99999 1.00000
  Cl3 Cl 0.27351 0.99999 0.63710 1.00000
  Cl4 Cl 0.72649 0.36290 0.00001 1.00000
  Cl5 Cl 0.27351 0.36290 0.36290 1.00000
  Cl6 Cl 0.72649 0.00001 0.36290 1.00000
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