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LiPm3Pa3N8

Alexandria ALEX

Alex-ID: agm004701752 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiPm3Pa3N8
Alex-ID
agm004701752
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.09
ų
Cell a
6.9848
Å
Cell b
6.9851
Å
Cell c
6.9870
Å
α angle
119.99
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm3Pa3N8
Li
1.00 · 6.7%
Pm
3.00 · 20.0%
Pa
3.00 · 20.0%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3335
eV/atom
Formation energy
-1.4166
eV/atom
Corrected total energy
-129.5308
eV
Raw total energy
-129.5307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Pa7N12 LiPaN2 Pm5PaN6

Computed at

2023-02-08 19:13:55.860927

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: agm004701752).

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 agm004701752
data_agm004701752
_cell_length_a     6.98476
_cell_length_b     6.98511
_cell_length_c     6.98698
_cell_angle_alpha  119.99065
_cell_angle_beta   89.99980
_cell_angle_gamma  119.99845
_cell_volume       241.08590
_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 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  N1 N 0.25336 0.50673 0.26009 1.00000
  N2 N 0.74664 0.49327 0.73991 1.00000
  N3 N 0.75759 0.51518 0.29173 1.00000
  N4 N 0.24241 0.48482 0.70827 1.00000
  N5 N 0.75764 0.03427 0.29184 1.00000
  N6 N 0.24236 0.96573 0.70816 1.00000
  N7 N 0.27664 0.03427 0.29184 1.00000
  N8 N 0.72336 0.96573 0.70816 1.00000
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