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Pu2Mg(NbN2)3

Alexandria ALEX

Alex-ID: agm044181682 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Mg(NbN2)3
Alex-ID
agm044181682
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.06
ų
Cell a
5.5891
Å
Cell b
5.5891
Å
Cell c
5.6543
Å
α angle
80.60
°
β angle
80.60
°
γ angle
120.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Mg(NbN2)3
Pu
2.00 · 16.7%
Mg
1.00 · 8.3%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-1.3187
eV/atom
Corrected total energy
-124.0074
eV
Raw total energy
-124.0074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
12.2256
Total magnetisation
8.4068
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PuNb2N3 PuNbN2 Mg2NbN3

Computed at

2024-10-15 12:24:31.703139

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: agm044181682).

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 agm044181682
data_agm044181682
_cell_length_a     5.58912
_cell_length_b     5.58912
_cell_length_c     5.65430
_cell_angle_alpha  80.59663
_cell_angle_beta   80.59663
_cell_angle_gamma  120.29267
_cell_volume       144.06412
_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 0.66673 0.33327 0.00000 1.00000
  Pu2 Pu 0.33327 0.66673 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.84131 0.15869 0.50000 1.00000
  Nb2 Nb 0.15869 0.84131 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  N1 N 0.58683 0.91187 0.26503 1.00000
  N2 N 0.76343 0.76343 0.74186 1.00000
  N3 N 0.41317 0.08813 0.73497 1.00000
  N4 N 0.91187 0.58683 0.26503 1.00000
  N5 N 0.23657 0.23657 0.25814 1.00000
  N6 N 0.08813 0.41317 0.73497 1.00000
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