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HEAS Data Platform · Materials Science Database

MnB2PbO6

Alexandria ALEX

Alex-ID: agm002199656 · Space group: R-3 (#148)

Basic Information

Formula
MnB2PbO6
Alex-ID
agm002199656
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
114.82
ų
Cell a
4.8728
Å
Cell b
4.8726
Å
Cell c
6.2529
Å
α angle
67.07
°
β angle
67.07
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnB2PbO6
Pb
1.00 · 10.0%
B
2.00 · 20.0%
Mn
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-2.2778
eV/atom
Corrected total energy
-78.7596
eV
Raw total energy
-72.8650
eV

Electronic Structure

Indirect band gap
1.1576
eV
Direct band gap
1.2674
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

Mn8PbO16 B4PbO7 B10(Pb2O7)3 PbO2

Computed at

2018-07-09 07:05:03

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: agm002199656).

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 agm002199656
data_agm002199656
_cell_length_a     4.87275
_cell_length_b     4.87261
_cell_length_c     6.25288
_cell_angle_alpha  67.06860
_cell_angle_beta   67.06537
_cell_angle_gamma  60.00087
_cell_volume       114.82379
_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
  Pb1 Pb 0.49999 0.49999 0.50000 1.00000
  B1 B 0.72931 0.72933 0.81205 1.00000
  B2 B 0.27067 0.27066 0.18795 1.00000
  Mn1 Mn 0.99999 0.99999 1.00000 1.00000
  O1 O 0.98548 0.42625 0.79767 1.00000
  O2 O 0.42628 0.79064 0.79763 1.00000
  O3 O 0.20936 0.01450 0.20235 1.00000
  O4 O 0.01451 0.57373 0.20233 1.00000
  O5 O 0.57371 0.20935 0.20237 1.00000
  O6 O 0.79063 0.98549 0.79765 1.00000
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