LiNdTi2O6
LiNdTi2O6 has a DFT band gap of 2.35 eV across 1 reported structure in 1 space group; its reference structure is orthorhombic (Pmc21 (No. 26)). Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for LiNdTi2O6, aggregated across 1 database.
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.
2.35 eV
Range across DFT structures · ground state: wide gap
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.
0.055 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.
1
1 database, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiNdTi2O6. 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.
0.82 / 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.
0.045 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.
Mixed (most: Pmc21 (No. 26))
Crystallography
Reported Structures
Lowest-energy structures reported for LiNdTi2O6, 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. |
|---|---|---|---|---|---|
| Pmc21 (No. 26) | orthorhombic | 3.08 | 0.0095 | -8.680 | 4.92 |
| Pm (No. 6) | monoclinic | 2.65 | 0.0343 | -8.655 | 4.92 |
| P4/nbm (No. 125) | tetragonal | 2.35 | 0.0547 | -3.220 | — |
| P4/nbm (No. 125) | tetragonal | 2.31 | 0.0752 | -8.614 | 4.95 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting LiNdTi2O6.
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Reference
Frequently Asked Questions
Common questions about LiNdTi2O6, answered from cross-validated data.
What is the band gap of LiNdTi2O6?
LiNdTi2O6 has a DFT-computed band gap of 2.35 eV. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is LiNdTi2O6 a metal, semiconductor, or insulator?
DFT predicts a band gap of up to 2.35 eV (a semiconductor). Measured gaps are typically larger.
Is LiNdTi2O6 thermodynamically stable?
LiNdTi2O6 has a lowest energy above hull of 0.055 eV/atom (near hull).
What is the crystal structure of LiNdTi2O6?
The reference structure of LiNdTi2O6 is orthorhombic symmetry, space group Pmc21 (No. 26).
What is the density of LiNdTi2O6?
The computed density of the ground-state structure of LiNdTi2O6 is 4.92 g/cm³.
How is LiNdTi2O6 synthesized?
Literature-reported routes for LiNdTi2O6 include solid state (4 procedures documented).
What elements does LiNdTi2O6 contain?
LiNdTi2O6 contains Li, Nd, O, and Ti (4 elements).
Where does the data for LiNdTi2O6 come from?
LiNdTi2O6 data is cross-referenced from materials_project, jarvis.
Explore
Related Compounds
Other Titanate Anodes 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)
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