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HEAS Data Platform · Materials Science Database

Li7NbN4

Alexandria ALEX

Alex-ID: agm005273696 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula
Li7NbN4
Alex-ID
agm005273696
Elements
3
Sites
96
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
957.73
ų
Cell a
9.8571
Å
Cell b
9.8571
Å
Cell c
9.8571
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7NbN4
Li
56.00 · 58.3%
Nb
8.00 · 8.3%
N
32.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8803
eV/atom
Corrected total energy
-526.7181
eV
Raw total energy
-526.7181
eV

Electronic Structure

Indirect band gap
3.3546
eV
Direct band gap
3.3613
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_5_spg218

Decomposition

Li7NbN4

Computed at

2023-03-27 07:40:46.097273

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: agm005273696).

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 agm005273696
data_agm005273696
_cell_length_a     9.85706
_cell_length_b     9.85706
_cell_length_c     9.85706
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       957.72912
_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
  Li1 Li 0.13156 0.36844 0.63156 1.00000
  Li2 Li 0.36844 0.63156 0.13156 1.00000
  Li3 Li 0.63156 0.13156 0.36844 1.00000
  Li4 Li 0.86844 0.86844 0.86844 1.00000
  Li5 Li 0.86844 0.63156 0.36844 1.00000
  Li6 Li 0.63156 0.36844 0.86844 1.00000
  Li7 Li 0.36844 0.86844 0.63156 1.00000
  Li8 Li 0.13156 0.13156 0.13156 1.00000
  Li9 Li 0.62030 0.89944 0.63194 1.00000
  Li10 Li 0.12030 0.60056 0.36806 1.00000
  Li11 Li 0.37970 0.39944 0.86806 1.00000
  Li12 Li 0.60056 0.36806 0.12030 1.00000
  Li13 Li 0.86806 0.37970 0.39944 1.00000
  Li14 Li 0.36806 0.12030 0.60056 1.00000
  Li15 Li 0.89944 0.63194 0.62030 1.00000
  Li16 Li 0.63194 0.62030 0.89944 1.00000
  Li17 Li 0.39944 0.86806 0.37970 1.00000
  Li18 Li 0.10056 0.13194 0.87970 1.00000
  Li19 Li 0.13194 0.87970 0.10056 1.00000
  Li20 Li 0.87970 0.10056 0.13194 1.00000
  Li21 Li 0.37970 0.10056 0.36806 1.00000
  Li22 Li 0.87970 0.39944 0.63194 1.00000
  Li23 Li 0.62030 0.60056 0.13194 1.00000
  Li24 Li 0.63924 0.11619 0.86889 1.00000
  Li25 Li 0.39944 0.63194 0.87970 1.00000
  Li26 Li 0.63194 0.87970 0.39944 1.00000
  Li27 Li 0.10056 0.36806 0.37970 1.00000
  Li28 Li 0.36806 0.37970 0.10056 1.00000
  Li29 Li 0.60056 0.13194 0.62030 1.00000
  Li30 Li 0.89944 0.86806 0.12030 1.00000
  Li31 Li 0.86806 0.12030 0.89944 1.00000
  Li32 Li 0.12030 0.89944 0.86806 1.00000
  Li33 Li 0.13111 0.13924 0.38381 1.00000
  Li34 Li 0.63111 0.36076 0.61619 1.00000
  Li35 Li 0.86889 0.63924 0.11619 1.00000
  Li36 Li 0.36076 0.61619 0.63111 1.00000
  Li37 Li 0.11619 0.86889 0.63924 1.00000
  Li38 Li 0.61619 0.63111 0.36076 1.00000
  Li39 Li 0.13924 0.38381 0.13111 1.00000
  Li40 Li 0.38381 0.13111 0.13924 1.00000
  Li41 Li 0.63111 0.13924 0.11619 1.00000
  Li42 Li 0.11619 0.63111 0.13924 1.00000
  Li43 Li 0.13924 0.11619 0.63111 1.00000
  Li44 Li 0.36076 0.88381 0.13111 1.00000
  Li45 Li 0.61619 0.86889 0.86076 1.00000
  Li46 Li 0.86076 0.61619 0.86889 1.00000
  Li47 Li 0.38381 0.36889 0.63924 1.00000
  Li48 Li 0.88381 0.13111 0.36076 1.00000
  Li49 Li 0.63924 0.38381 0.36889 1.00000
  Li50 Li 0.13111 0.36076 0.88381 1.00000
  Li51 Li 0.36889 0.63924 0.38381 1.00000
  Li52 Li 0.86889 0.86076 0.61619 1.00000
  Li53 Li 0.36889 0.86076 0.88381 1.00000
  Li54 Li 0.88381 0.36889 0.86076 1.00000
  Li55 Li 0.86076 0.88381 0.36889 1.00000
  Li56 Li 0.13194 0.62030 0.60056 1.00000
  Nb1 Nb 0.37241 0.12759 0.87241 1.00000
  Nb2 Nb 0.12759 0.87241 0.37241 1.00000
  Nb3 Nb 0.87241 0.37241 0.12759 1.00000
  Nb4 Nb 0.62759 0.62759 0.62759 1.00000
  Nb5 Nb 0.62759 0.87241 0.12759 1.00000
  Nb6 Nb 0.87241 0.12759 0.62759 1.00000
  Nb7 Nb 0.12759 0.62759 0.87241 1.00000
  Nb8 Nb 0.37241 0.37241 0.37241 1.00000
  N1 N 0.25726 0.24274 0.75726 1.00000
  N2 N 0.24274 0.75726 0.25726 1.00000
  N3 N 0.75726 0.25726 0.24274 1.00000
  N4 N 0.74274 0.74274 0.74274 1.00000
  N5 N 0.74274 0.75726 0.24274 1.00000
  N6 N 0.75726 0.24274 0.74274 1.00000
  N7 N 0.24274 0.74274 0.75726 1.00000
  N8 N 0.25726 0.25726 0.25726 1.00000
  N9 N 0.75537 0.01363 0.50961 1.00000
  N10 N 0.25537 0.48637 0.49039 1.00000
  N11 N 0.24463 0.51363 0.99039 1.00000
  N12 N 0.48637 0.49039 0.25537 1.00000
  N13 N 0.99039 0.24463 0.51363 1.00000
  N14 N 0.49039 0.25537 0.48637 1.00000
  N15 N 0.01363 0.50961 0.75537 1.00000
  N16 N 0.50961 0.75537 0.01363 1.00000
  N17 N 0.51363 0.99039 0.24463 1.00000
  N18 N 0.98637 0.00961 0.74463 1.00000
  N19 N 0.00961 0.74463 0.98637 1.00000
  N20 N 0.74463 0.98637 0.00961 1.00000
  N21 N 0.24463 0.98637 0.49039 1.00000
  N22 N 0.74463 0.51363 0.50961 1.00000
  N23 N 0.75537 0.48637 0.00961 1.00000
  N24 N 0.51363 0.50961 0.74463 1.00000
  N25 N 0.00961 0.75537 0.48637 1.00000
  N26 N 0.50961 0.74463 0.51363 1.00000
  N27 N 0.98637 0.49039 0.24463 1.00000
  N28 N 0.49039 0.24463 0.98637 1.00000
  N29 N 0.48637 0.00961 0.75537 1.00000
  N30 N 0.01363 0.99039 0.25537 1.00000
  N31 N 0.99039 0.25537 0.01363 1.00000
  N32 N 0.25537 0.01363 0.99039 1.00000
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