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LaSc3(NbN3)2

Alexandria ALEX

Alex-ID: agm040409887 · Space group: C2/m (#12)

Basic Information

Formula
LaSc3(NbN3)2
Alex-ID
agm040409887
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.50
ų
Cell a
5.6547
Å
Cell b
5.6547
Å
Cell c
5.6457
Å
α angle
80.34
°
β angle
80.34
°
γ angle
119.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSc3(NbN3)2
La
1.00 · 8.3%
Sc
3.00 · 25.0%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1822
eV/atom
Formation energy
-1.5844
eV/atom
Corrected total energy
-110.7892
eV
Raw total energy
-110.7892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0683
eV
DOS at Fermi level
4.8335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

ScNbN2 LaNbN2 Sc7NbN8

Computed at

2024-10-22 15:30:30.981606

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: agm040409887).

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 agm040409887
data_agm040409887
_cell_length_a     5.65467
_cell_length_b     5.65467
_cell_length_c     5.64565
_cell_angle_alpha  80.33875
_cell_angle_beta   80.33875
_cell_angle_gamma  119.87017
_cell_volume       147.49547
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.83233 0.16767 0.50000 1.00000
  Sc2 Sc 0.16767 0.83233 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.66586 0.33414 0.00000 1.00000
  Nb2 Nb 0.33414 0.66586 0.00000 1.00000
  N1 N 0.55705 0.91411 0.25824 1.00000
  N2 N 0.72760 0.72760 0.74551 1.00000
  N3 N 0.44295 0.08589 0.74176 1.00000
  N4 N 0.91411 0.55705 0.25824 1.00000
  N5 N 0.27240 0.27240 0.25449 1.00000
  N6 N 0.08589 0.44295 0.74176 1.00000
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