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PuMgN2

Alexandria ALEX

Alex-ID: agm002223151 · Space group: I4_1/amd (#141)

Basic Information

Formula
PuMgN2
Alex-ID
agm002223151
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
106.52
ų
Cell a
4.5622
Å
Cell b
4.5631
Å
Cell c
6.0492
Å
α angle
112.16
°
β angle
112.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMgN2
Mg
2.00 · 25.0%
N
4.00 · 50.0%
Pu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.2138
eV/atom
Corrected total energy
-73.3734
eV
Raw total energy
-73.3734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
10.8379
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

PuMg2N3 PuN

Computed at

2018-12-02 12:57:45

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: agm002223151).

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 agm002223151
data_agm002223151
_cell_length_a     4.56219
_cell_length_b     4.56305
_cell_length_c     6.04917
_cell_angle_alpha  112.16297
_cell_angle_beta   112.15805
_cell_angle_gamma  89.99805
_cell_volume       106.51567
_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
  Mg1 Mg 0.50012 0.50015 0.00026 1.00000
  Mg2 Mg 0.24992 0.74988 0.49980 1.00000
  N1 N 0.23028 0.23024 0.46050 1.00000
  N2 N 0.76962 0.76958 0.53923 1.00000
  N3 N 0.51973 0.01976 0.03949 1.00000
  N4 N 0.98036 0.48039 0.96073 1.00000
  Pu1 Pu 0.99999 0.99996 0.99994 1.00000
  Pu2 Pu 0.75002 0.25003 0.50005 1.00000
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