Navigation

HEAS Data Platform · Materials Science Database

La(PaN2)4

Alexandria ALEX

Alex-ID: agm006043554 · Space group: C2/m (#12)

Basic Information

Formula
La(PaN2)4
Alex-ID
agm006043554
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.37
ų
Cell a
3.7305
Å
Cell b
8.7865
Å
Cell c
6.7443
Å
α angle
74.45
°
β angle
73.94
°
γ angle
77.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PaN2)4
La
1.00 · 7.7%
Pa
4.00 · 30.8%
N
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-1.7485
eV/atom
Corrected total energy
-129.2718
eV
Raw total energy
-129.2718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_252_spg12

Decomposition

La(PaN2)3 Pa7N12 LaN2

Computed at

2023-08-30 17:15:03.815369

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: agm006043554).

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 agm006043554
data_agm006043554
_cell_length_a     3.73047
_cell_length_b     8.78646
_cell_length_c     6.74432
_cell_angle_alpha  74.44921
_cell_angle_beta   73.94475
_cell_angle_gamma  77.74370
_cell_volume       202.37252
_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
  La1 La 0.51585 0.00164 0.96667 1.00000
  Pa1 Pa 0.34963 0.80269 0.49805 1.00000
  Pa2 Pa 0.90110 0.43464 0.76315 1.00000
  Pa3 Pa 0.13033 0.56881 0.17052 1.00000
  Pa4 Pa 0.68179 0.20080 0.43562 1.00000
  N1 N 0.10674 0.34736 0.43916 1.00000
  N2 N 0.54592 0.73008 0.17807 1.00000
  N3 N 0.48555 0.27337 0.75554 1.00000
  N4 N 0.92471 0.65606 0.49452 1.00000
  N5 N 0.86162 0.00390 0.27286 1.00000
  N6 N 0.29673 0.59385 0.81269 1.00000
  N7 N 0.16960 0.99932 0.66148 1.00000
  N8 N 0.73472 0.40956 0.12100 1.00000
Get direct link