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MnPbCl2O

Alexandria ALEX

Alex-ID: agm005014656 · Space group: Cmcm (#63)

Basic Information

Formula
MnPbCl2O
Alex-ID
agm005014656
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
220.78
ų
Cell a
3.7144
Å
Cell b
7.0964
Å
Cell c
8.6784
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPbCl2O
Mn
2.00 · 20.0%
Pb
2.00 · 20.0%
Cl
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-1.6249
eV/atom
Corrected total energy
-56.9362
eV
Raw total energy
-52.1699
eV

Electronic Structure

Indirect band gap
2.6167
eV
Direct band gap
2.6544
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9972
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

MnO PbCl2

Computed at

2022-07-04 22:55:47.452003

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: agm005014656).

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 agm005014656
data_agm005014656
_cell_length_a     3.71439
_cell_length_b     7.09636
_cell_length_c     8.67843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.17161
_cell_volume       220.77886
_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 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.33089 0.66178 0.75000 1.00000
  Pb2 Pb 0.66911 0.33822 0.25000 1.00000
  Cl1 Cl 0.62247 0.24495 0.56701 1.00000
  Cl2 Cl 0.37753 0.75505 0.43299 1.00000
  Cl3 Cl 0.37753 0.75505 0.06701 1.00000
  Cl4 Cl 0.62247 0.24495 0.93299 1.00000
  O1 O 0.93610 0.87220 0.75000 1.00000
  O2 O 0.06390 0.12780 0.25000 1.00000
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