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MnPbN2

Alexandria ALEX

Alex-ID: agm005238345 · Space group: Pna2_1 (#33)

Basic Information

Formula
MnPbN2
Alex-ID
agm005238345
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
236.54
ų
Cell a
5.2844
Å
Cell b
5.8317
Å
Cell c
7.6756
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPbN2
Mn
4.00 · 25.0%
Pb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2322
eV/atom
Formation energy
-0.0243
eV/atom
Corrected total energy
-115.5195
eV
Raw total energy
-115.5195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0526
eV
DOS at Fermi level
10.1071
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2_230_spg51

Decomposition

PbN2 Pb MnN

Computed at

2023-05-07 07:58:01.146477

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: agm005238345).

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 agm005238345
data_agm005238345
_cell_length_a     5.28441
_cell_length_b     5.83167
_cell_length_c     7.67563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.53926
_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 0.98878 0.50769 0.87309 1.00000
  Mn2 Mn 0.48878 0.49231 0.12691 1.00000
  Mn3 Mn 0.48878 0.99231 0.37309 1.00000
  Mn4 Mn 0.98878 0.00769 0.62691 1.00000
  Pb1 Pb 0.00730 0.57917 0.36905 1.00000
  Pb2 Pb 0.50730 0.42083 0.63095 1.00000
  Pb3 Pb 0.50730 0.92083 0.86905 1.00000
  Pb4 Pb 0.00730 0.07917 0.13095 1.00000
  N1 N 0.31918 0.50329 0.92338 1.00000
  N2 N 0.81918 0.49671 0.07662 1.00000
  N3 N 0.81918 0.99671 0.42338 1.00000
  N4 N 0.31918 0.00329 0.57662 1.00000
  N5 N 0.40674 0.74028 0.25258 1.00000
  N6 N 0.90674 0.25972 0.74742 1.00000
  N7 N 0.90674 0.75972 0.75258 1.00000
  N8 N 0.40674 0.24028 0.24742 1.00000
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