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Mn5V2Pb3O16

Alexandria ALEX

Alex-ID: agm003233644 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Mn5V2Pb3O16
Alex-ID
agm003233644
Elements
4
Sites
26
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
339.10
ų
Cell a
5.8361
Å
Cell b
5.8361
Å
Cell c
11.4959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5V2Pb3O16
Mn
5.00 · 19.2%
V
2.00 · 7.7%
Pb
3.00 · 11.5%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-2.0155
eV/atom
Corrected total energy
-206.9431
eV
Raw total energy
-183.9382
eV

Electronic Structure

Indirect band gap
0.5769
eV
Direct band gap
0.7014
eV
DOS at Fermi level
-0.1603
Total magnetisation
19.0000
μB

Additional Information

Prototype ID

A2B3C5D16_3_spg164

Decomposition

Mn2O3 MnPbO3 V2Pb2O7

Computed at

2021-12-12 06:18:09.561424

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: agm003233644).

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 agm003233644
data_agm003233644
_cell_length_a     5.83611
_cell_length_b     5.83611
_cell_length_c     11.49593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       339.09546
_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 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.30848 1.00000
  Mn3 Mn 0.00000 0.00000 0.69152 1.00000
  Mn4 Mn 0.50000 0.50000 0.50000 1.00000
  Mn5 Mn 0.50000 0.00000 0.50000 1.00000
  V1 V 0.33333 0.66667 0.86293 1.00000
  V2 V 0.66667 0.33333 0.13707 1.00000
  Pb1 Pb 0.33333 0.66667 0.23575 1.00000
  Pb2 Pb 0.66667 0.33333 0.76425 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.17696 0.35391 0.40573 1.00000
  O2 O 0.66667 0.33333 0.98988 1.00000
  O3 O 0.16575 0.83425 0.81749 1.00000
  O4 O 0.35391 0.17696 0.59427 1.00000
  O5 O 0.33333 0.66667 0.58444 1.00000
  O6 O 0.16575 0.33150 0.81749 1.00000
  O7 O 0.82304 0.64609 0.59427 1.00000
  O8 O 0.64609 0.82304 0.40573 1.00000
  O9 O 0.82304 0.17696 0.59427 1.00000
  O10 O 0.33333 0.66667 0.01012 1.00000
  O11 O 0.33150 0.16575 0.18251 1.00000
  O12 O 0.17696 0.82304 0.40573 1.00000
  O13 O 0.83425 0.16575 0.18251 1.00000
  O14 O 0.83425 0.66850 0.18251 1.00000
  O15 O 0.66850 0.83425 0.81749 1.00000
  O16 O 0.66667 0.33333 0.41556 1.00000
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