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La4SmPa3N8

Alexandria ALEX

Alex-ID: agm078917307 · Space group: R-3m (#166)

Basic Information

Formula
La4SmPa3N8
Alex-ID
agm078917307
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
268.71
ų
Cell a
7.2393
Å
Cell b
7.2393
Å
Cell c
7.2393
Å
α angle
60.07
°
β angle
60.07
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4SmPa3N8
La
4.00 · 25.0%
Sm
1.00 · 6.3%
Pa
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.7341
eV/atom
Corrected total energy
-144.2947
eV
Raw total energy
-144.2947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
9.4843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

La3Sm(PaN3)2 LaPaN2

Computed at

2025-01-09 19:16:27

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: agm078917307).

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 agm078917307
data_agm078917307
_cell_length_a     7.23933
_cell_length_b     7.23933
_cell_length_c     7.23933
_cell_angle_alpha  60.07098
_cell_angle_beta   60.07098
_cell_angle_gamma  60.07098
_cell_volume       268.70598
_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 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.00000 0.00000 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  N1 N 0.24632 0.79076 0.24632 1.00000
  N2 N 0.75368 0.20924 0.75368 1.00000
  N3 N 0.79076 0.24632 0.24632 1.00000
  N4 N 0.20924 0.75368 0.75368 1.00000
  N5 N 0.24632 0.24632 0.79076 1.00000
  N6 N 0.75368 0.75368 0.20924 1.00000
  N7 N 0.23455 0.23455 0.23455 1.00000
  N8 N 0.76545 0.76545 0.76545 1.00000
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