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HEAS Data Platform · Materials Science Database

Li4Cr3NiO8

Alexandria ALEX

Alex-ID: agm005222996 · Space group: P-1 (#2)

Basic Information

Formula
Li4Cr3NiO8
Alex-ID
agm005222996
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
146.10
ų
Cell a
5.1289
Å
Cell b
5.1054
Å
Cell c
5.9200
Å
α angle
89.98
°
β angle
106.93
°
γ angle
99.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Cr3NiO8
Li
4.00 · 25.0%
Cr
3.00 · 18.8%
Ni
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.1415
eV/atom
Corrected total energy
-116.2394
eV
Raw total energy
-102.4180
eV

Electronic Structure

Indirect band gap
0.5715
eV
Direct band gap
0.6318
eV
DOS at Fermi level
-0.3603
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB3C4D8_36_spg2

Decomposition

Li3CrO4 LiCrO2 NiO

Computed at

2023-05-07 04:22:59.334906

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: agm005222996).

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 agm005222996
data_agm005222996
_cell_length_a     5.12888
_cell_length_b     5.10541
_cell_length_c     5.91999
_cell_angle_alpha  89.97886
_cell_angle_beta   106.93485
_cell_angle_gamma  99.44567
_cell_volume       146.09750
_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 0.49403 0.74868 0.87003 1.00000
  Li2 Li 0.50597 0.25132 0.12997 1.00000
  Li3 Li 0.49561 0.75295 0.37887 1.00000
  Li4 Li 0.50439 0.24705 0.62113 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00017 0.00008 0.25105 1.00000
  Cr3 Cr 0.99983 0.99992 0.74895 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  O1 O 0.22559 0.86576 0.05646 1.00000
  O2 O 0.77441 0.13424 0.94354 1.00000
  O3 O 0.22629 0.37296 0.29115 1.00000
  O4 O 0.77746 0.62782 0.17755 1.00000
  O5 O 0.23025 0.88026 0.55835 1.00000
  O6 O 0.76975 0.11974 0.44165 1.00000
  O7 O 0.22254 0.37218 0.82245 1.00000
  O8 O 0.77371 0.62704 0.70885 1.00000
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