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LaTi3Nb3N8

Alexandria ALEX

Alex-ID: agm045124450 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaTi3Nb3N8
Alex-ID
agm045124450
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
172.69
ų
Cell a
6.2884
Å
Cell b
6.2884
Å
Cell c
6.2884
Å
α angle
59.21
°
β angle
59.21
°
γ angle
59.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTi3Nb3N8
La
1.00 · 6.7%
Ti
3.00 · 20.0%
Nb
3.00 · 20.0%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.4529
eV/atom
Formation energy
-1.1051
eV/atom
Corrected total energy
-139.0181
eV
Raw total energy
-139.0181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
7.2294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Ti3(NbN3)2 TiN Nb5N6 La3(NbN3)2

Computed at

2024-08-15 01:24:22.007441

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: agm045124450).

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 agm045124450
data_agm045124450
_cell_length_a     6.28843
_cell_length_b     6.28843
_cell_length_c     6.28843
_cell_angle_alpha  59.21411
_cell_angle_beta   59.21411
_cell_angle_gamma  59.21411
_cell_volume       172.68905
_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 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Ti3 Ti 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  N1 N 0.24528 0.24528 0.24528 1.00000
  N2 N 0.75472 0.75472 0.75472 1.00000
  N3 N 0.76502 0.23102 0.76502 1.00000
  N4 N 0.23498 0.76898 0.23498 1.00000
  N5 N 0.76502 0.76502 0.23102 1.00000
  N6 N 0.23498 0.23498 0.76898 1.00000
  N7 N 0.23102 0.76502 0.76502 1.00000
  N8 N 0.76898 0.23498 0.23498 1.00000
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