LiNi4O5
LiNi4O5 has a DFT band gap of Metallic / not reported across 5 reported structures in 1 space group; its reference structure is tetragonal (I4/m (No. 87)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for LiNi4O5, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Metallic / not reported
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.015 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Near Hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiNi4O5. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
0.93 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.019 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for LiNi4O5, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| I4/m (No. 87) | tetragonal | 0.00 | 0.0146 | -6.292 | 5.91 |
| I4/m (No. 87) | tetragonal | 0.00 | 0.0332 | -1.029 | — |
| I4/m (No. 87) | tetragonal | — | — | — | 6.13 |
| I4/m (No. 87) | tetragonal | — | — | — | 6.28 |
| I4/m (No. 87) | tetragonal | — | — | — | 5.91 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting LiNi4O5.
Sol Gel
Procedure available · ceder_sol_gel
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Reference
Frequently Asked Questions
Common questions about LiNi4O5, answered from cross-validated data.
What is the band gap of LiNi4O5?
The reported DFT structures of LiNi4O5 show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
More questions
Is LiNi4O5 a metal, semiconductor, or insulator?
DFT calculations predict no band gap. Standard DFT can miss gaps, so measurements are needed to confirm metallic behavior.
Is LiNi4O5 thermodynamically stable?
LiNi4O5 has a lowest energy above hull of 0.015 eV/atom (near hull).
What is the crystal structure of LiNi4O5?
The reference structure of LiNi4O5 is tetragonal symmetry, space group I4/m (No. 87).
What is the density of LiNi4O5?
The computed density of the ground-state structure of LiNi4O5 is 5.91 g/cm³.
How many polymorphs of LiNi4O5 are known?
5 structures of LiNi4O5 are reported across 3 databases, spanning 1 distinct space group.
How is LiNi4O5 synthesized?
Literature-reported routes for LiNi4O5 include sol gel, solid state (3 procedures documented).
What elements does LiNi4O5 contain?
LiNi4O5 contains Li, Ni, and O (3 elements).
Where does the data for LiNi4O5 come from?
LiNi4O5 data is cross-referenced from materials_project, jarvis, mpaloe.
Explore
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze LiNi4O5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →