Navigation

HEAS Data Platform · Materials Science Database

MnNb3(PbN2)4

Alexandria ALEX

Alex-ID: agm048388922 · Space group: R-3m (#166)

Basic Information

Formula
MnNb3(PbN2)4
Alex-ID
agm048388922
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.55
ų
Cell a
7.5389
Å
Cell b
7.5389
Å
Cell c
7.5389
Å
α angle
49.75
°
β angle
49.75
°
γ angle
49.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb3(PbN2)4
Mn
1.00 · 6.3%
Nb
3.00 · 18.8%
Pb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3487
eV/atom
Formation energy
-0.2376
eV/atom
Corrected total energy
-121.6338
eV
Raw total energy
-121.6338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7121
Total magnetisation
3.1421
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

Nb5N6 MnN Pb PbN2

Computed at

2024-10-15 06:53:57.854736

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: agm048388922).

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 agm048388922
data_agm048388922
_cell_length_a     7.53889
_cell_length_b     7.53889
_cell_length_c     7.53889
_cell_angle_alpha  49.74818
_cell_angle_beta   49.74818
_cell_angle_gamma  49.74818
_cell_volume       229.55079
_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 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.50000 0.00000 0.00000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.00000 0.50000 0.00000 1.00000
  N1 N 0.78193 0.27412 0.78193 1.00000
  N2 N 0.78193 0.78193 0.27412 1.00000
  N3 N 0.72326 0.72326 0.72326 1.00000
  N4 N 0.27412 0.78193 0.78193 1.00000
  N5 N 0.72588 0.21807 0.21807 1.00000
  N6 N 0.27674 0.27674 0.27674 1.00000
  N7 N 0.21807 0.21807 0.72588 1.00000
  N8 N 0.21807 0.72588 0.21807 1.00000
Get direct link