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Ba3PuN4

Alexandria ALEX

Alex-ID: agm017885874 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Ba3PuN4
Alex-ID
agm017885874
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
340.91
ų
Cell a
5.6060
Å
Cell b
5.6345
Å
Cell c
10.7928
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3PuN4
Ba
6.00 · 37.5%
Pu
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-0.8618
eV/atom
Corrected total energy
-117.6093
eV
Raw total energy
-117.6093
eV

Electronic Structure

Indirect band gap
0.0296
eV
Direct band gap
0.2637
eV
DOS at Fermi level
5.1506
Total magnetisation
3.9990
μB

Additional Information

Prototype ID

AB3C4_22_spg31

Decomposition

Ba2PuN3 Ba2N BaN2

Computed at

2024-09-30 17:36:00.270932

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: agm017885874).

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 agm017885874
data_agm017885874
_cell_length_a     5.60601
_cell_length_b     5.63449
_cell_length_c     10.79276
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.91106
_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
  Ba1 Ba 0.74714 0.44193 0.50000 1.00000
  Ba2 Ba 0.74927 0.95262 0.24933 1.00000
  Ba3 Ba 0.25073 0.45262 0.25067 1.00000
  Ba4 Ba 0.25286 0.94193 0.00000 1.00000
  Ba5 Ba 0.25073 0.45262 0.74933 1.00000
  Ba6 Ba 0.74927 0.95262 0.75067 1.00000
  Pu1 Pu 0.27156 0.96675 0.50000 1.00000
  Pu2 Pu 0.72844 0.46675 0.00000 1.00000
  N1 N 0.64735 0.92759 0.50000 1.00000
  N2 N 0.25743 0.34137 0.50000 1.00000
  N3 N 0.24984 0.95096 0.31491 1.00000
  N4 N 0.75016 0.45096 0.18509 1.00000
  N5 N 0.74257 0.84137 0.00000 1.00000
  N6 N 0.35265 0.42759 0.00000 1.00000
  N7 N 0.75016 0.45096 0.81491 1.00000
  N8 N 0.24984 0.95096 0.68509 1.00000
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