La4Ni3O10
La4Ni3O10 has a DFT band gap of Metallic / not reported across 6 reported structures in 2 space groups; its reference structure is orthorhombic (Cmce (No. 64)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for La4Ni3O10, 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.
0.021 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.
6
3 databases, 2 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of La4Ni3O10. 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.
0.94 / 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.
0.016 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
—
Crystallography
Reported Structures
Lowest-energy structures reported for La4Ni3O10, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0207 | -7.809 | 7.02 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0357 | -7.794 | 7.05 |
| — | — | 0.00 | 0.0369 | -2.627 | — |
| — | — | 0.00 | 0.0525 | -2.611 | — |
| Cmce (No. 64) | orthorhombic | — | — | — | 7.16 |
| Cmce (No. 64) | orthorhombic | — | — | — | 7.17 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting La4Ni3O10.
Sol Gel
Procedure available · ceder_sol_gel
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 La4Ni3O10, answered from cross-validated data.
What is the band gap of La4Ni3O10?
The reported DFT structures of La4Ni3O10 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 La4Ni3O10 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 La4Ni3O10 thermodynamically stable?
La4Ni3O10 has a lowest energy above hull of 0.021 eV/atom (near hull).
What is the crystal structure of La4Ni3O10?
The reference structure of La4Ni3O10 is orthorhombic symmetry, space group Cmce (No. 64).
What is the density of La4Ni3O10?
The computed density of the ground-state structure of La4Ni3O10 is 7.02 g/cm³.
How many polymorphs of La4Ni3O10 are known?
6 structures of La4Ni3O10 are reported across 3 databases, spanning 2 distinct space groups.
How is La4Ni3O10 synthesized?
Literature-reported routes for La4Ni3O10 include sol gel, solid state (4 procedures documented).
What elements does La4Ni3O10 contain?
La4Ni3O10 contains La, Ni, and O (3 elements).
Where does the data for La4Ni3O10 come from?
La4Ni3O10 data is cross-referenced from materials_project, oqmd, cod.
Explore
Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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