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Mn(PbO2)2

Alexandria ALEX

Alex-ID: agm003449698 · Space group: Cmmm (#65)

Basic Information

Formula
Mn(PbO2)2
Alex-ID
agm003449698
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
218.98
ų
Cell a
6.5270
Å
Cell b
6.5270
Å
Cell c
6.3429
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(PbO2)2
Mn
2.00 · 14.3%
Pb
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2499
eV/atom
Formation energy
-1.4081
eV/atom
Corrected total energy
-92.5520
eV
Raw total energy
-83.5719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
5.6319
Total magnetisation
7.8589
μB

Additional Information

Prototype ID

AB2C4_1560_spg65

Decomposition

MnPbO3 PbO

Computed at

2022-02-18 10:10:10.311900

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: agm003449698).

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 agm003449698
data_agm003449698
_cell_length_a     6.52701
_cell_length_b     6.52701
_cell_length_c     6.34288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.86719
_cell_volume       218.97895
_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 0.50000 0.25000 1.00000
  Mn2 Mn 0.50000 0.50000 0.75000 1.00000
  Pb1 Pb 0.16545 0.83456 0.00000 1.00000
  Pb2 Pb 0.83455 0.16544 0.00000 1.00000
  Pb3 Pb 0.16544 0.83455 0.50000 1.00000
  Pb4 Pb 0.83456 0.16545 0.50000 1.00000
  O1 O 0.71045 0.71047 0.00000 1.00000
  O2 O 0.28955 0.28953 0.00000 1.00000
  O3 O 0.28953 0.28955 0.50000 1.00000
  O4 O 0.71047 0.71045 0.50000 1.00000
  O5 O 0.50000 0.00000 0.25000 1.00000
  O6 O 0.00000 0.50000 0.25000 1.00000
  O7 O 0.50000 0.00000 0.75000 1.00000
  O8 O 0.00000 0.50000 0.75000 1.00000
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