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La2Nb(SbN)2

Alexandria ALEX

Alex-ID: agm011661722 · Space group: C2/m (#12)

Basic Information

Formula
La2Nb(SbN)2
Alex-ID
agm011661722
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.98
ų
Cell a
3.9946
Å
Cell b
6.4385
Å
Cell c
7.4821
Å
α angle
62.86
°
β angle
74.55
°
γ angle
71.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nb(SbN)2
La
2.00 · 28.6%
Nb
1.00 · 14.3%
Sb
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1089
eV/atom
Formation energy
-1.1337
eV/atom
Corrected total energy
-52.0099
eV
Raw total energy
-52.0099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

LaSb2 LaSb La3(NbN3)2 NbN

Computed at

2025-04-18 19:35:53

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: agm011661722).

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 agm011661722
data_agm011661722
_cell_length_a     3.99462
_cell_length_b     6.43854
_cell_length_c     7.48206
_cell_angle_alpha  62.85522
_cell_angle_beta   74.55342
_cell_angle_gamma  71.88099
_cell_volume       160.97673
_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 0.78838 0.65682 0.76550 1.00000
  La2 La 0.21162 0.34318 0.23450 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.45760 0.76479 0.32134 1.00000
  Sb2 Sb 0.54240 0.23521 0.67866 1.00000
  N1 N 0.82084 0.28566 0.07298 1.00000
  N2 N 0.17916 0.71434 0.92702 1.00000
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