Li2NbCr3O8
Alexandria ALEXAlex-ID: agm005248499 · Space group: P4_332 (#212)
Basic Information
Formula
Li2NbCr3O8
Alex-ID
agm005248499
Elements
4
Sites
56
Space group
P4_332 (#212)
Crystal system
cubic
Volume
622.65
ų
Cell a
8.5391
Å
Cell b
8.5391
Å
Cell c
8.5391
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2NbCr3O8
Li
8.00 · 14.3%
Nb
4.00 · 7.1%
Cr
12.00 · 21.4%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0082
eV/atom
Formation energy
-2.5519
eV/atom
Corrected total energy
-472.6382
eV
Raw total energy
-426.0089
eV
Electronic Structure
Indirect band gap
2.2424
eV
Direct band gap
2.2424
eV
DOS at Fermi level
0.0000
Total magnetisation
36.0000
μB
Additional Information
Prototype ID
AB2C3D8_2_spg212
Decomposition
Li2NbCr3O8
Computed at
2022-12-17 07:37:48.231003
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: agm005248499).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005248499
data_agm005248499
_cell_length_a 8.53914
_cell_length_b 8.53914
_cell_length_c 8.53914
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 622.64766
_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 0.99476 0.99476 0.99476 1.00000
Li2 Li 0.25524 0.25524 0.25524 1.00000
Li3 Li 0.24476 0.74476 0.75524 1.00000
Li4 Li 0.50524 0.00524 0.49476 1.00000
Li5 Li 0.49476 0.50524 0.00524 1.00000
Li6 Li 0.75524 0.24476 0.74476 1.00000
Li7 Li 0.74476 0.75524 0.24476 1.00000
Li8 Li 0.00524 0.49476 0.50524 1.00000
Nb1 Nb 0.12500 0.87500 0.37500 1.00000
Nb2 Nb 0.37500 0.12500 0.87500 1.00000
Nb3 Nb 0.62500 0.62500 0.62500 1.00000
Nb4 Nb 0.87500 0.37500 0.12500 1.00000
Cr1 Cr 0.12222 0.12778 0.62500 1.00000
Cr2 Cr 0.12500 0.37778 0.87222 1.00000
Cr3 Cr 0.12778 0.62500 0.12222 1.00000
Cr4 Cr 0.37222 0.37500 0.62222 1.00000
Cr5 Cr 0.37500 0.62222 0.37222 1.00000
Cr6 Cr 0.37778 0.87222 0.12500 1.00000
Cr7 Cr 0.62222 0.37222 0.37500 1.00000
Cr8 Cr 0.62500 0.12222 0.12778 1.00000
Cr9 Cr 0.62778 0.87500 0.87778 1.00000
Cr10 Cr 0.87222 0.12500 0.37778 1.00000
Cr11 Cr 0.87500 0.87778 0.62778 1.00000
Cr12 Cr 0.87778 0.62778 0.87500 1.00000
O1 O 0.11453 0.11183 0.38584 1.00000
O2 O 0.11416 0.88547 0.61183 1.00000
O3 O 0.11040 0.61040 0.88960 1.00000
O4 O 0.13817 0.13547 0.86416 1.00000
O5 O 0.11183 0.38584 0.11453 1.00000
O6 O 0.13960 0.36040 0.63960 1.00000
O7 O 0.13584 0.63817 0.36453 1.00000
O8 O 0.13547 0.86416 0.13817 1.00000
O9 O 0.36453 0.13584 0.63817 1.00000
O10 O 0.36416 0.36183 0.86453 1.00000
O11 O 0.36040 0.63960 0.13960 1.00000
O12 O 0.38817 0.61416 0.61453 1.00000
O13 O 0.36183 0.86453 0.36416 1.00000
O14 O 0.38960 0.38960 0.38960 1.00000
O15 O 0.38584 0.11453 0.11183 1.00000
O16 O 0.38547 0.88817 0.88584 1.00000
O17 O 0.61453 0.38817 0.61416 1.00000
O18 O 0.61416 0.61453 0.38817 1.00000
O19 O 0.61040 0.88960 0.11040 1.00000
O20 O 0.63817 0.36453 0.13584 1.00000
O21 O 0.61183 0.11416 0.88547 1.00000
O22 O 0.63960 0.13960 0.36040 1.00000
O23 O 0.63584 0.86183 0.63547 1.00000
O24 O 0.63547 0.63584 0.86183 1.00000
O25 O 0.86453 0.36416 0.36183 1.00000
O26 O 0.86416 0.13817 0.13547 1.00000
O27 O 0.86040 0.86040 0.86040 1.00000
O28 O 0.88817 0.88584 0.38547 1.00000
O29 O 0.86183 0.63547 0.63584 1.00000
O30 O 0.88960 0.11040 0.61040 1.00000
O31 O 0.88584 0.38547 0.88817 1.00000
O32 O 0.88547 0.61183 0.11416 1.00000
