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La5NbN6

Alexandria ALEX

Alex-ID: agm003678041 · Space group: C2/m (#12)

Basic Information

Formula
La5NbN6
Alex-ID
agm003678041
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.81
ų
Cell a
6.2169
Å
Cell b
6.2670
Å
Cell c
6.2747
Å
α angle
60.04
°
β angle
80.47
°
γ angle
70.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5NbN6
La
5.00 · 41.7%
Nb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-1.4494
eV/atom
Corrected total energy
-99.8142
eV
Raw total energy
-99.8142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
3.2938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

LaNbN2 LaN

Computed at

2022-04-28 05:09:00.526566

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: agm003678041).

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 agm003678041
data_agm003678041
_cell_length_a     6.21689
_cell_length_b     6.26702
_cell_length_c     6.27469
_cell_angle_alpha  60.04046
_cell_angle_beta   80.46549
_cell_angle_gamma  70.62869
_cell_volume       199.81338
_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 0.50000 0.16243 0.67514 1.00000
  La2 La 1.00000 0.33261 0.33478 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  La4 La 0.00000 0.66739 0.66522 1.00000
  La5 La 0.50000 0.83757 0.32486 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.77968 0.07478 0.28900 1.00000
  N2 N 0.22032 0.63622 0.28900 1.00000
  N3 N 0.23226 0.21804 0.00000 1.00000
  N4 N 0.76774 0.78196 1.00000 1.00000
  N5 N 0.77968 0.36378 0.71100 1.00000
  N6 N 0.22032 0.92522 0.71100 1.00000
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