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Li4NbCo3O8

Alexandria ALEX

Alex-ID: agm005240918 · Space group: P1 (#1)

Basic Information

Formula
Li4NbCo3O8
Alex-ID
agm005240918
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
189.64
ų
Cell a
5.1167
Å
Cell b
5.6675
Å
Cell c
6.5397
Å
α angle
89.89
°
β angle
89.53
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4NbCo3O8
Li
4.00 · 25.0%
Nb
1.00 · 6.3%
Co
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-2.0577
eV/atom
Corrected total energy
-111.6860
eV
Raw total energy
-100.4457
eV

Electronic Structure

Indirect band gap
1.4429
eV
Direct band gap
1.4515
eV
DOS at Fermi level
-0.0001
Total magnetisation
10.0767
μB

Additional Information

Prototype ID

AB3C4D8_10_spg1

Decomposition

LiCoO2 Li3NbO4 CoO

Computed at

2023-05-07 04:06:17.321163

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: agm005240918).

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 agm005240918
data_agm005240918
_cell_length_a     5.11671
_cell_length_b     5.66746
_cell_length_c     6.53972
_cell_angle_alpha  89.89373
_cell_angle_beta   89.53259
_cell_angle_gamma  90.14137
_cell_volume       189.63641
_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 0.99210 0.90792 0.38840 1.00000
  Li2 Li 0.49809 0.57624 0.86405 1.00000
  Li3 Li 0.99252 0.44303 0.12649 1.00000
  Li4 Li 0.49876 0.09438 0.62282 1.00000
  Nb1 Nb 0.50530 0.08415 0.12346 1.00000
  Co1 Co 0.99093 0.90820 0.85237 1.00000
  Co2 Co 0.50137 0.57510 0.39278 1.00000
  Co3 Co 0.99149 0.41363 0.62880 1.00000
  O1 O 0.38572 0.92623 0.88812 1.00000
  O2 O 0.39126 0.91899 0.35835 1.00000
  O3 O 0.88339 0.58364 0.86331 1.00000
  O4 O 0.88088 0.57732 0.39119 1.00000
  O5 O 0.36246 0.41478 0.62809 1.00000
  O6 O 0.39107 0.40023 0.13055 1.00000
  O7 O 0.88713 0.09690 0.62135 1.00000
  O8 O 0.87394 0.07924 0.11987 1.00000
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