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LiPmU2N4

Alexandria ALEX

Alex-ID: agm004781925 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LiPmU2N4
Alex-ID
agm004781925
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
221.37
ų
Cell a
3.5183
Å
Cell b
5.8808
Å
Cell c
11.2125
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPmU2N4
Li
2.00 · 12.5%
Pm
2.00 · 12.5%
U
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
-1.4191
eV/atom
Corrected total energy
-144.8074
eV
Raw total energy
-144.8074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
13.5004
Total magnetisation
7.0038
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Pm2UN3 LiUN2 UN

Computed at

2022-07-16 23:20:15.520638

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: agm004781925).

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 agm004781925
data_agm004781925
_cell_length_a     3.51830
_cell_length_b     5.88084
_cell_length_c     11.21246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.40549
_cell_volume       221.36918
_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 0.83867 0.67733 0.75000 1.00000
  Li2 Li 0.16133 0.32267 0.25000 1.00000
  Pm1 Pm 0.10622 0.21243 0.75000 1.00000
  Pm2 Pm 0.89378 0.78757 0.25000 1.00000
  U1 U 0.37173 0.74345 0.55860 1.00000
  U2 U 0.62827 0.25655 0.05860 1.00000
  U3 U 0.62827 0.25655 0.44140 1.00000
  U4 U 0.37173 0.74345 0.94140 1.00000
  N1 N 0.26281 0.52561 0.10932 1.00000
  N2 N 0.73719 0.47439 0.60932 1.00000
  N3 N 0.73719 0.47439 0.89068 1.00000
  N4 N 0.26281 0.52561 0.39068 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.44366 0.88732 0.75000 1.00000
  N8 N 0.55634 0.11268 0.25000 1.00000
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