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La2SmN3

Alexandria ALEX

Alex-ID: agm019047632 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
La2SmN3
Alex-ID
agm019047632
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
430.28
ų
Cell a
5.2006
Å
Cell b
7.4343
Å
Cell c
11.1291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SmN3
La
8.00 · 33.3%
Sm
4.00 · 16.7%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-1.5456
eV/atom
Corrected total energy
-190.8368
eV
Raw total energy
-190.8368
eV

Electronic Structure

Indirect band gap
0.3799
eV
Direct band gap
0.3875
eV
DOS at Fermi level
-0.0447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1824_spg62

Decomposition

SmN LaN

Computed at

2025-04-15 08:35:39

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: agm019047632).

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 agm019047632
data_agm019047632
_cell_length_a     5.20058
_cell_length_b     7.43427
_cell_length_c     11.12908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.27848
_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 0.25000 0.37512 0.75125 1.00000
  La2 La 0.25000 0.87512 0.74875 1.00000
  La3 La 0.25000 0.36997 0.41607 1.00000
  La4 La 0.25000 0.86997 0.08393 1.00000
  La5 La 0.75000 0.13003 0.91607 1.00000
  La6 La 0.75000 0.63003 0.58393 1.00000
  La7 La 0.75000 0.12488 0.25125 1.00000
  La8 La 0.75000 0.62488 0.24875 1.00000
  Sm1 Sm 0.25000 0.37398 0.08026 1.00000
  Sm2 Sm 0.25000 0.87398 0.41974 1.00000
  Sm3 Sm 0.75000 0.12602 0.58026 1.00000
  Sm4 Sm 0.75000 0.62602 0.91974 1.00000
  N1 N 0.25000 0.12483 0.58087 1.00000
  N2 N 0.25000 0.62483 0.91913 1.00000
  N3 N 0.25000 0.14905 0.92131 1.00000
  N4 N 0.25000 0.64905 0.57869 1.00000
  N5 N 0.25000 0.14409 0.24811 1.00000
  N6 N 0.25000 0.64409 0.25189 1.00000
  N7 N 0.75000 0.35591 0.74811 1.00000
  N8 N 0.75000 0.85591 0.75189 1.00000
  N9 N 0.75000 0.35095 0.42131 1.00000
  N10 N 0.75000 0.85095 0.07869 1.00000
  N11 N 0.75000 0.37517 0.08087 1.00000
  N12 N 0.75000 0.87517 0.41913 1.00000
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