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La2Nd3SmN6

Alexandria ALEX

Alex-ID: agm026312969 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd3SmN6
Alex-ID
agm026312969
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.99
ų
Cell a
8.2277
Å
Cell b
8.2277
Å
Cell c
7.3575
Å
α angle
77.05
°
β angle
77.05
°
γ angle
25.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd3SmN6
La
2.00 · 16.7%
Nd
3.00 · 25.0%
Sm
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.5425
eV/atom
Corrected total energy
-95.1199
eV
Raw total energy
-95.1199
eV

Electronic Structure

Indirect band gap
0.0168
eV
Direct band gap
0.0168
eV
DOS at Fermi level
1.8078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NdSm5N6 Nd4SmN5 LaN

Computed at

2024-11-08 02:09:10.659821

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: agm026312969).

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 agm026312969
data_agm026312969
_cell_length_a     8.22768
_cell_length_b     8.22768
_cell_length_c     7.35748
_cell_angle_alpha  77.04783
_cell_angle_beta   77.04783
_cell_angle_gamma  25.80360
_cell_volume       210.99085
_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 0.83444 0.83444 0.82914 1.00000
  La2 La 0.16556 0.16556 0.17086 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.83553 0.83553 0.33256 1.00000
  Nd3 Nd 0.16447 0.16447 0.66744 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  N1 N 0.33625 0.33625 0.58312 1.00000
  N2 N 0.66414 0.66414 0.90980 1.00000
  N3 N 0.66375 0.66375 0.41688 1.00000
  N4 N 0.99909 0.99909 0.25394 1.00000
  N5 N 0.00091 0.00091 0.74606 1.00000
  N6 N 0.33586 0.33586 0.09020 1.00000
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