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Ba2Li2PaN4

Alexandria ALEX

Alex-ID: agm004560894 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Li2PaN4
Alex-ID
agm004560894
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.85
ų
Cell a
3.6259
Å
Cell b
6.5701
Å
Cell c
6.6287
Å
α angle
111.10
°
β angle
105.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li2PaN4
Ba
2.00 · 22.2%
Li
2.00 · 22.2%
Pa
1.00 · 11.1%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-0.9212
eV/atom
Corrected total energy
-57.2728
eV
Raw total energy
-57.2728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0797
eV
DOS at Fermi level
6.5933
Total magnetisation
0.6316
μB

Additional Information

Prototype ID

AB2C2D4_201_spg12

Decomposition

Ba2N Li3N LiPaN2 BaN2

Computed at

2022-06-19 15:41:56.748178

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: agm004560894).

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 agm004560894
data_agm004560894
_cell_length_a     3.62589
_cell_length_b     6.57009
_cell_length_c     6.62870
_cell_angle_alpha  111.10463
_cell_angle_beta   105.87260
_cell_angle_gamma  90.00000
_cell_volume       140.84686
_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
  Ba1 Ba 0.14358 0.58543 0.28715 1.00000
  Ba2 Ba 0.85642 0.41457 0.71285 1.00000
  Li1 Li 0.68037 0.98754 0.36073 1.00000
  Li2 Li 0.31963 0.01246 0.63927 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  N1 N 0.18917 0.15228 0.37834 1.00000
  N2 N 0.81083 0.84772 0.62166 1.00000
  N3 N 0.51692 0.78332 0.03383 1.00000
  N4 N 0.48308 0.21668 0.96617 1.00000
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