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MnPbO3

Alexandria ALEX

Alex-ID: agm005257500 · Space group: P2/c (#13)

Basic Information

Formula
MnPbO3
Alex-ID
agm005257500
Elements
3
Sites
20
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
306.29
ų
Cell a
5.8426
Å
Cell b
5.4231
Å
Cell c
9.8126
Å
α angle
99.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPbO3
Mn
4.00 · 20.0%
Pb
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-1.6582
eV/atom
Corrected total energy
-144.1749
eV
Raw total energy
-129.0240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
7.3524
Total magnetisation
12.5429
μB

Additional Information

Prototype ID

ABC3_9690_spg13

Decomposition

MnPbO3

Computed at

2023-05-08 10:13:48.785835

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: agm005257500).

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 agm005257500
data_agm005257500
_cell_length_a     5.84258
_cell_length_b     5.42310
_cell_length_c     9.81258
_cell_angle_alpha  99.88740
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.29223
_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 0.12540 0.25000 0.00000 1.00000
  Mn2 Mn 0.87460 0.75000 0.00000 1.00000
  Mn3 Mn 0.62364 0.25000 0.00000 1.00000
  Mn4 Mn 0.37636 0.75000 0.00000 1.00000
  Pb1 Pb 0.25057 0.03955 0.62707 1.00000
  Pb2 Pb 0.25057 0.46045 0.37293 1.00000
  Pb3 Pb 0.74943 0.96045 0.37293 1.00000
  Pb4 Pb 0.74943 0.53955 0.62707 1.00000
  O1 O 0.12409 0.88831 0.90086 1.00000
  O2 O 0.12409 0.61169 0.09914 1.00000
  O3 O 0.87591 0.11169 0.09914 1.00000
  O4 O 0.87591 0.38831 0.90086 1.00000
  O5 O 0.62607 0.87316 0.89733 1.00000
  O6 O 0.62607 0.62684 0.10267 1.00000
  O7 O 0.37393 0.12684 0.10267 1.00000
  O8 O 0.37393 0.37316 0.89733 1.00000
  O9 O 0.00325 0.25000 0.50000 1.00000
  O10 O 0.99675 0.75000 0.50000 1.00000
  O11 O 0.50305 0.25000 0.50000 1.00000
  O12 O 0.49695 0.75000 0.50000 1.00000
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