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PuMn2N3

Alexandria ALEX

Alex-ID: agm017874409 · Space group: C2/m (#12)

Basic Information

Formula
PuMn2N3
Alex-ID
agm017874409
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.05
ų
Cell a
5.4903
Å
Cell b
5.4903
Å
Cell c
5.2439
Å
α angle
80.84
°
β angle
80.84
°
γ angle
121.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMn2N3
Pu
2.00 · 16.7%
Mn
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-0.7141
eV/atom
Corrected total energy
-121.6256
eV
Raw total energy
-121.6256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.0626
Total magnetisation
19.1800
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

Pu3(MnN3)2 Mn2N MnN

Computed at

2024-10-15 11:41:29.534632

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: agm017874409).

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 agm017874409
data_agm017874409
_cell_length_a     5.49031
_cell_length_b     5.49031
_cell_length_c     5.24393
_cell_angle_alpha  80.84114
_cell_angle_beta   80.84114
_cell_angle_gamma  121.10572
_cell_volume       128.05228
_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
  Pu1 Pu 0.33134 0.66866 0.50000 1.00000
  Pu2 Pu 0.66866 0.33134 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.14671 0.85329 0.00000 1.00000
  Mn4 Mn 0.85329 0.14671 0.00000 1.00000
  N1 N 0.23538 0.23538 0.76433 1.00000
  N2 N 0.76462 0.76462 0.23567 1.00000
  N3 N 0.90776 0.59451 0.77688 1.00000
  N4 N 0.59451 0.90776 0.77688 1.00000
  N5 N 0.40549 0.09224 0.22312 1.00000
  N6 N 0.09224 0.40549 0.22312 1.00000
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