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LiSm2PaN4

Alexandria ALEX

Alex-ID: agm004781908 · Space group: Cmcm (#63)

Basic Information

Formula
LiSm2PaN4
Alex-ID
agm004781908
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
228.72
ų
Cell a
3.4092
Å
Cell b
5.9491
Å
Cell c
11.7708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm2PaN4
Li
2.00 · 12.5%
Sm
4.00 · 25.0%
Pa
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2099
eV/atom
Formation energy
-1.4322
eV/atom
Corrected total energy
-128.2538
eV
Raw total energy
-128.2538
eV

Electronic Structure

Indirect band gap
0.2584
eV
Direct band gap
0.9013
eV
DOS at Fermi level
0.0367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

LiPaN2 SmN

Computed at

2022-07-16 23:21:21.293755

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: agm004781908).

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 agm004781908
data_agm004781908
_cell_length_a     3.40922
_cell_length_b     5.94906
_cell_length_c     11.77078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.65058
_cell_volume       228.72116
_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 0.84687 0.69374 0.75000 1.00000
  Li2 Li 0.15313 0.30626 0.25000 1.00000
  Sm1 Sm 0.37013 0.74027 0.55508 1.00000
  Sm2 Sm 0.62987 0.25973 0.05508 1.00000
  Sm3 Sm 0.62987 0.25973 0.44492 1.00000
  Sm4 Sm 0.37013 0.74027 0.94492 1.00000
  Pa1 Pa 0.11524 0.23048 0.75000 1.00000
  Pa2 Pa 0.88476 0.76952 0.25000 1.00000
  N1 N 0.28192 0.56384 0.13407 1.00000
  N2 N 0.71808 0.43616 0.63407 1.00000
  N3 N 0.71808 0.43616 0.86593 1.00000
  N4 N 0.28192 0.56384 0.36593 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.47543 0.95087 0.75000 1.00000
  N8 N 0.52457 0.04913 0.25000 1.00000
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