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La4PaN5

Alexandria ALEX

Alex-ID: agm003661093 · Space group: I4 (#79)

Basic Information

Formula
La4PaN5
Alex-ID
agm003661093
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
177.96
ų
Cell a
5.2177
Å
Cell b
6.3963
Å
Cell c
6.3963
Å
α angle
80.42
°
β angle
65.93
°
γ angle
65.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PaN5
La
4.00 · 40.0%
Pa
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.6421
eV/atom
Corrected total energy
-85.3914
eV
Raw total energy
-85.3914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

La5PaN6 La2PaN3

Computed at

2022-04-07 15:32:08.340627

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: agm003661093).

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 agm003661093
data_agm003661093
_cell_length_a     5.21771
_cell_length_b     6.39627
_cell_length_c     6.39627
_cell_angle_alpha  80.42380
_cell_angle_beta   65.92880
_cell_angle_gamma  65.92880
_cell_volume       177.95608
_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 0.39956 0.40230 0.80227 1.00000
  La2 La 0.80186 0.80227 0.59770 1.00000
  La3 La 0.20183 0.19773 0.40230 1.00000
  La4 La 0.60413 0.59770 0.19773 1.00000
  Pa1 Pa 0.00839 0.00000 1.00000 1.00000
  N1 N 0.91355 0.35644 0.82326 1.00000
  N2 N 0.26999 0.82326 0.64356 1.00000
  N3 N 0.73681 0.17674 0.35644 1.00000
  N4 N 0.09325 0.64356 0.17674 1.00000
  N5 N 0.48093 0.00000 1.00000 1.00000
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