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MnMo3(PbN2)4

Alexandria ALEX

Alex-ID: agm059595248 · Space group: R-3m (#166)

Basic Information

Formula
MnMo3(PbN2)4
Alex-ID
agm059595248
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
226.20
ų
Cell a
7.6498
Å
Cell b
7.6498
Å
Cell c
7.6498
Å
α angle
47.96
°
β angle
47.96
°
γ angle
47.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnMo3(PbN2)4
Mn
1.00 · 6.3%
Mo
3.00 · 18.8%
Pb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4457
eV/atom
Formation energy
0.0776
eV/atom
Corrected total energy
-118.8743
eV
Raw total energy
-118.8743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
5.4289
Total magnetisation
-4.5614
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

MoN2 MnN Pb PbN2

Computed at

2024-10-22 17:45:29.931545

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: agm059595248).

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 agm059595248
data_agm059595248
_cell_length_a     7.64977
_cell_length_b     7.64977
_cell_length_c     7.64977
_cell_angle_alpha  47.96197
_cell_angle_beta   47.96197
_cell_angle_gamma  47.96197
_cell_volume       226.19950
_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 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  Mo3 Mo 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.50000 1.00000
  Pb3 Pb 0.50000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 0.00000 1.00000
  N1 N 0.71856 0.71856 0.21804 1.00000
  N2 N 0.71856 0.21804 0.71856 1.00000
  N3 N 0.77917 0.77917 0.77917 1.00000
  N4 N 0.21804 0.71856 0.71856 1.00000
  N5 N 0.78196 0.28144 0.28144 1.00000
  N6 N 0.22083 0.22083 0.22083 1.00000
  N7 N 0.28144 0.78196 0.28144 1.00000
  N8 N 0.28144 0.28144 0.78196 1.00000
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