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LaSm5N6

Alexandria ALEX

Alex-ID: agm006129556 · Space group: C2/m (#12)

Basic Information

Formula
LaSm5N6
Alex-ID
agm006129556
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.63
ų
Cell a
6.2619
Å
Cell b
6.2642
Å
Cell c
6.2643
Å
α angle
60.00
°
β angle
80.41
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm5N6
N
6.00 · 50.0%
Sm
5.00 · 41.7%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.6317
eV/atom
Corrected total energy
-95.8404
eV
Raw total energy
-95.8404
eV

Electronic Structure

Indirect band gap
0.0152
eV
Direct band gap
0.0716
eV
DOS at Fermi level
0.8676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

SmN LaN

Computed at

2023-09-02 18:32:33.357047

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: agm006129556).

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 agm006129556
data_agm006129556
_cell_length_a     6.26189
_cell_length_b     6.26420
_cell_length_c     6.26425
_cell_angle_alpha  60.00030
_cell_angle_beta   80.40756
_cell_angle_gamma  70.53199
_cell_volume       200.63381
_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
  N1 N 0.74720 0.08427 0.33887 1.00000
  N2 N 0.25280 0.57687 0.33887 1.00000
  N3 N 0.25191 0.25505 0.00000 1.00000
  N4 N 0.74809 0.74495 1.00000 1.00000
  N5 N 0.74720 0.42313 0.66113 1.00000
  N6 N 0.25280 0.91573 0.66113 1.00000
  Sm1 Sm 0.50000 0.16786 0.66429 1.00000
  Sm2 Sm 0.00000 0.33356 0.33287 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 1.00000 0.66644 0.66713 1.00000
  Sm5 Sm 0.50000 0.83214 0.33571 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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