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LiEr3Pa3N8

Alexandria ALEX

Alex-ID: agm004701751 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiEr3Pa3N8
Alex-ID
agm004701751
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
224.52
ų
Cell a
6.8459
Å
Cell b
6.8461
Å
Cell c
6.7987
Å
α angle
120.23
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr3Pa3N8
Li
1.00 · 6.7%
Er
3.00 · 20.0%
Pa
3.00 · 20.0%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3542
eV/atom
Formation energy
-1.5142
eV/atom
Corrected total energy
-130.4316
eV
Raw total energy
-130.4316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Pa2N3 ErN LiPaN2

Computed at

2022-07-02 21:08:18.794611

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: agm004701751).

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 agm004701751
data_agm004701751
_cell_length_a     6.84595
_cell_length_b     6.84612
_cell_length_c     6.79867
_cell_angle_alpha  120.23182
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99916
_cell_volume       224.52372
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 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 0.24661 0.49321 0.23981 1.00000
  N2 N 0.75339 0.50679 0.76019 1.00000
  N3 N 0.75693 0.51386 0.27918 1.00000
  N4 N 0.24307 0.48614 0.72082 1.00000
  N5 N 0.75696 0.02230 0.27924 1.00000
  N6 N 0.24304 0.97770 0.72076 1.00000
  N7 N 0.26534 0.02230 0.27924 1.00000
  N8 N 0.73466 0.97770 0.72076 1.00000
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