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Ba2Li2PuN4

Alexandria ALEX

Alex-ID: agm004560892 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Li2PuN4
Alex-ID
agm004560892
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.53
ų
Cell a
3.5754
Å
Cell b
6.5111
Å
Cell c
6.4272
Å
α angle
109.93
°
β angle
90.00
°
γ angle
105.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li2PuN4
Ba
2.00 · 22.2%
Li
2.00 · 22.2%
Pu
1.00 · 11.1%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.8016
eV/atom
Corrected total energy
-61.0295
eV
Raw total energy
-61.0295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
3.5075
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

AB2C2D4_201_spg12

Decomposition

BaLiPu2N4 Ba2N Li3PuN3 BaN2

Computed at

2022-06-19 15:41:41.770488

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: agm004560892).

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 agm004560892
data_agm004560892
_cell_length_a     3.57535
_cell_length_b     6.51110
_cell_length_c     6.42723
_cell_angle_alpha  109.92953
_cell_angle_beta   90.00000
_cell_angle_gamma  105.93571
_cell_volume       134.52970
_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 0.85780 0.71561 0.41693 1.00000
  Ba2 Ba 0.14220 0.28439 0.58307 1.00000
  Li1 Li 0.32363 0.64727 0.01115 1.00000
  Li2 Li 0.67637 0.35273 0.98885 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  N1 N 0.82090 0.64180 0.85640 1.00000
  N2 N 0.17910 0.35820 0.14360 1.00000
  N3 N 0.48463 0.96926 0.21831 1.00000
  N4 N 0.51537 0.03074 0.78169 1.00000
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