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Mn3V(PbN3)2

Alexandria ALEX

Alex-ID: agm051908791 · Space group: C2/m (#12)

Basic Information

Formula
Mn3V(PbN3)2
Alex-ID
agm051908791
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.22
ų
Cell a
7.9079
Å
Cell b
7.9079
Å
Cell c
4.7798
Å
α angle
84.93
°
β angle
84.93
°
γ angle
143.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3V(PbN3)2
Mn
3.00 · 25.0%
V
1.00 · 8.3%
Pb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3550
eV/atom
Formation energy
-0.1196
eV/atom
Corrected total energy
-93.1940
eV
Raw total energy
-93.1940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
7.0224
Total magnetisation
3.1090
μB

Additional Information

Prototype ID

AB2C3D6_266_spg12

Decomposition

MnN VN Pb PbN2

Computed at

2024-10-15 06:09:43.713261

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: agm051908791).

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 agm051908791
data_agm051908791
_cell_length_a     7.90791
_cell_length_b     7.90791
_cell_length_c     4.77981
_cell_angle_alpha  84.93187
_cell_angle_beta   84.93187
_cell_angle_gamma  143.35372
_cell_volume       171.22030
_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 0.92368 0.07632 0.00000 1.00000
  Mn2 Mn 0.07632 0.92368 0.00000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.67200 0.32800 0.50000 1.00000
  Pb2 Pb 0.32800 0.67200 0.50000 1.00000
  N1 N 0.67162 0.86027 0.76857 1.00000
  N2 N 0.74144 0.74144 0.25262 1.00000
  N3 N 0.32838 0.13973 0.23143 1.00000
  N4 N 0.86027 0.67162 0.76857 1.00000
  N5 N 0.25856 0.25856 0.74738 1.00000
  N6 N 0.13973 0.32838 0.23143 1.00000
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