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Na3LiCr3O8

Alexandria ALEX

Alex-ID: agm004683059 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na3LiCr3O8
Alex-ID
agm004683059
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
162.96
ų
Cell a
5.9046
Å
Cell b
5.9046
Å
Cell c
6.3839
Å
α angle
117.55
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3LiCr3O8
Na
3.00 · 20.0%
Li
1.00 · 6.7%
Cr
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-2.0635
eV/atom
Corrected total energy
-105.3585
eV
Raw total energy
-93.7012
eV

Electronic Structure

Indirect band gap
0.7301
eV
Direct band gap
0.7325
eV
DOS at Fermi level
-0.1539
Total magnetisation
5.9996
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

LiCrO2 NaCrO2 Na2CrO4

Computed at

2023-02-08 22:14:16.012683

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: agm004683059).

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 agm004683059
data_agm004683059
_cell_length_a     5.90458
_cell_length_b     5.90464
_cell_length_c     6.38388
_cell_angle_alpha  117.54849
_cell_angle_beta   89.99816
_cell_angle_gamma  120.00130
_cell_volume       162.96182
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  O1 O 0.26487 0.52974 0.29460 1.00000
  O2 O 0.73513 0.47026 0.70540 1.00000
  O3 O 0.76017 0.52034 0.31412 1.00000
  O4 O 0.23983 0.47966 0.68588 1.00000
  O5 O 0.76017 0.05399 0.31412 1.00000
  O6 O 0.23983 0.94601 0.68588 1.00000
  O7 O 0.29382 0.05400 0.31412 1.00000
  O8 O 0.70618 0.94600 0.68588 1.00000
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