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La2MnPbO9

Alexandria ALEX

Alex-ID: agm005271335 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
La2MnPbO9
Alex-ID
agm005271335
Elements
4
Sites
13
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
167.28
ų
Cell a
5.1519
Å
Cell b
5.1519
Å
Cell c
7.2776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2MnPbO9
La
2.00 · 15.4%
Mn
1.00 · 7.7%
Pb
1.00 · 7.7%
O
9.00 · 69.2%

Energy & Stability

Energy above hull
0.4975
eV/atom
Formation energy
-1.8416
eV/atom
Corrected total energy
-91.2975
eV
Raw total energy
-83.2961
eV

Electronic Structure

Indirect band gap
0.0098
eV
Direct band gap
0.0880
eV
DOS at Fermi level
4.9026
Total magnetisation
2.2550
μB

Additional Information

Prototype ID

ABC2D9_24_spg156

Decomposition

Mn2PbO6 LaMn2O5 La2Pb2O7 LaO3

Computed at

2023-05-06 14:33:08.430899

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: agm005271335).

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 agm005271335
data_agm005271335
_cell_length_a     5.15189
_cell_length_b     5.15189
_cell_length_c     7.27762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       167.28382
_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
  La1 La 0.00000 0.00000 0.47223 1.00000
  La2 La 0.33333 0.66667 0.17133 1.00000
  Mn1 Mn 0.33333 0.66667 0.66249 1.00000
  Pb1 Pb 0.66667 0.33333 0.91593 1.00000
  O1 O 0.01419 0.50709 0.49037 1.00000
  O2 O 0.32296 0.16148 0.16679 1.00000
  O3 O 0.66051 0.83026 0.82441 1.00000
  O4 O 0.83852 0.16148 0.16679 1.00000
  O5 O 0.16974 0.83026 0.82441 1.00000
  O6 O 0.49291 0.50709 0.49037 1.00000
  O7 O 0.83852 0.67704 0.16679 1.00000
  O8 O 0.16974 0.33949 0.82441 1.00000
  O9 O 0.49291 0.98581 0.49037 1.00000
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