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Li8SbN4

Alexandria ALEX

Alex-ID: agm097303580 · Space group: P1 (#1)

Basic Information

Formula
Li8SbN4
Alex-ID
agm097303580
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
145.23
ų
Cell a
4.0662
Å
Cell b
6.2464
Å
Cell c
6.8495
Å
α angle
122.98
°
β angle
86.33
°
γ angle
95.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8SbN4
Li
8.00 · 61.5%
Sb
1.00 · 7.7%
N
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1631
eV/atom
Formation energy
-0.3794
eV/atom
Corrected total energy
-56.1745
eV
Raw total energy
-56.1745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_782_spg1

Decomposition

Li3N Li3Sb LiN

Computed at

2025-06-16 13:17:38

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: agm097303580).

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 agm097303580
data_agm097303580
_cell_length_a     4.06625
_cell_length_b     6.24640
_cell_length_c     6.84945
_cell_angle_alpha  122.97731
_cell_angle_beta   86.33396
_cell_angle_gamma  95.62175
_cell_volume       145.22897
_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 0.44111 0.28270 0.47558 1.00000
  Li2 Li 0.89448 0.13912 0.57680 1.00000
  Li3 Li 0.81725 0.60212 0.34293 1.00000
  Li4 Li 0.74568 0.77863 0.80848 1.00000
  Li5 Li 0.94969 0.18299 0.19537 1.00000
  Li6 Li 0.07906 0.56126 0.84645 1.00000
  Li7 Li 0.36715 0.82136 0.20856 1.00000
  Li8 Li 0.26320 0.70502 0.59420 1.00000
  Sb1 Sb 0.40295 0.20631 0.90355 1.00000
  N1 N 0.31575 0.92539 0.98094 1.00000
  N2 N 0.39885 0.98395 0.54179 1.00000
  N3 N 0.92022 0.36388 0.99384 1.00000
  N4 N 0.90462 0.44726 0.53151 1.00000
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