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LiPaPN4

Alexandria ALEX

Alex-ID: agm005055321 · Space group: P2_1/m (#11)

Basic Information

Formula
LiPaPN4
Alex-ID
agm005055321
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
197.57
ų
Cell a
5.8028
Å
Cell b
5.2812
Å
Cell c
6.4557
Å
α angle
90.00
°
β angle
87.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPaPN4
Li
2.00 · 14.3%
Pa
2.00 · 14.3%
P
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3758
eV/atom
Formation energy
-0.9403
eV/atom
Corrected total energy
-110.4281
eV
Raw total energy
-110.4281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
10.1469
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD4_649_spg11

Decomposition

LiPN2 Pa7N12 N2

Computed at

2022-07-15 11:39:55.477631

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: agm005055321).

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 agm005055321
data_agm005055321
_cell_length_a     5.80277
_cell_length_b     5.28122
_cell_length_c     6.45574
_cell_angle_alpha  90.00000
_cell_angle_beta   87.00484
_cell_angle_gamma  90.00000
_cell_volume       197.57023
_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 0.58122 0.75000 0.85534 1.00000
  Li2 Li 0.41878 0.25000 0.14466 1.00000
  Pa1 Pa 0.79528 0.75000 0.40876 1.00000
  Pa2 Pa 0.20472 0.25000 0.59124 1.00000
  P1 P 0.31456 0.75000 0.32545 1.00000
  P2 P 0.68544 0.25000 0.67455 1.00000
  N1 N 0.86227 0.49265 0.68457 1.00000
  N2 N 0.13773 0.99265 0.31543 1.00000
  N3 N 0.13773 0.50735 0.31543 1.00000
  N4 N 0.86227 0.00735 0.68457 1.00000
  N5 N 0.53959 0.75000 0.16548 1.00000
  N6 N 0.46041 0.25000 0.83452 1.00000
  N7 N 0.41584 0.75000 0.56202 1.00000
  N8 N 0.58416 0.25000 0.43798 1.00000
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