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LiPuU2N5

Alexandria ALEX

Alex-ID: agm005146722 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
LiPuU2N5
Alex-ID
agm005146722
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
236.82
ų
Cell a
3.4741
Å
Cell b
6.7071
Å
Cell c
10.5223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPuU2N5
Li
2.00 · 11.1%
Pu
2.00 · 11.1%
U
4.00 · 22.2%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2403
eV/atom
Formation energy
-1.2543
eV/atom
Corrected total energy
-179.7468
eV
Raw total energy
-179.7468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
18.0304
Total magnetisation
12.0363
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Pu2UN4 LiUN2 U4N7 Li3UN3

Computed at

2023-01-09 18:01:21.320223

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: agm005146722).

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 agm005146722
data_agm005146722
_cell_length_a     3.47414
_cell_length_b     6.70713
_cell_length_c     10.52233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.01006
_cell_volume       236.82040
_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
  Li1 Li 0.46512 0.93024 0.03290 1.00000
  Li2 Li 0.53488 0.06976 0.53290 1.00000
  Pu1 Pu 0.85715 0.71431 0.45274 1.00000
  Pu2 Pu 0.14285 0.28569 0.95274 1.00000
  U1 U 0.91360 0.82719 0.76983 1.00000
  U2 U 0.18584 0.37169 0.65379 1.00000
  U3 U 0.08640 0.17281 0.26983 1.00000
  U4 U 0.81416 0.62831 0.15379 1.00000
  N1 N 0.30587 0.61174 0.02890 1.00000
  N2 N 0.72635 0.45271 0.78812 1.00000
  N3 N 0.49617 0.99234 0.84918 1.00000
  N4 N 0.35071 0.70142 0.63033 1.00000
  N5 N 0.02153 0.04306 0.61818 1.00000
  N6 N 0.69413 0.38826 0.52890 1.00000
  N7 N 0.27365 0.54729 0.28812 1.00000
  N8 N 0.50383 0.00766 0.34918 1.00000
  N9 N 0.64929 0.29858 0.13033 1.00000
  N10 N 0.97847 0.95694 0.11818 1.00000
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