Ca2Nb2O7
calcium niobate · calcium diniobium heptaoxide
Calcium niobate is a ceramic material known for its ferroelectric and dielectric properties. It is primarily utilized in the development of electronic components that require stable performance under various environmental conditions.
Overview
Key Properties
Cross-validated computational properties for calcium niobate, aggregated across 5 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.
1.44–3.06 eV
Range across DFT structures
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.
0.000 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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
9
5 databases, 4 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ca2Nb2O7. 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.
1.00 / 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.
0.000 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 Ca2Nb2O7, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 3.01 | 0.0000 | -8.647 | 4.41 |
| Pna21 (No. 33) | orthorhombic | 3.06 | 0.0001 | -8.647 | 4.31 |
| Fd-3m (No. 227) | cubic | 1.44 | 0.0415 | -8.606 | 4.24 |
| Fd-3m (No. 227) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.12 |
| Fd-3m (No. 227) | Cubic | — | — | — | 4.24 |
| Fd-3m (No. 227) | Cubic | — | — | — | 4.41 |
| Fd-3m (No. 227) | Cubic | — | — | — | 4.30 |
| — | — | — | — | — | 3.43 |
Uses
Applications
Where calcium niobate is used.
dielectric resonatorspiezoelectric sensorsoptical devicescatalysis research
Reference
Frequently Asked Questions
Common questions about calcium niobate, answered from cross-validated data.
What is Ca2Nb2O7?
Calcium niobate is a ceramic material known for its ferroelectric and dielectric properties. It is primarily utilized in the development of electronic components that require stable performance under various environmental conditions.
More questions
What is Ca2Nb2O7 used for?
calcium niobate (Ca2Nb2O7) is used in dielectric resonators, piezoelectric sensors, optical devices, and catalysis research.
What is the band gap of Ca2Nb2O7?
calcium niobate (Ca2Nb2O7) has a DFT-computed band gap of 1.44–3.06 eV across 9 reported structures.
Is Ca2Nb2O7 a metal, semiconductor, or insulator?
With a wide band gap up to 3.06 eV it is an insulator / wide-band-gap material.
Is Ca2Nb2O7 thermodynamically stable?
Yes — calcium niobate (Ca2Nb2O7) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca2Nb2O7?
The lowest-energy reported polymorph of calcium niobate (Ca2Nb2O7) is monoclinic symmetry, space group P21 (No. 4).
What is the density of Ca2Nb2O7?
The computed density of the ground-state structure of calcium niobate (Ca2Nb2O7) is 4.41 g/cm³.
How many polymorphs of Ca2Nb2O7 are known?
9 structures of Ca2Nb2O7 are reported across 5 databases, spanning 4 distinct space groups.
What elements does Ca2Nb2O7 contain?
calcium niobate (Ca2Nb2O7) contains Ca, Nb, and O (3 elements).
Where does the data for Ca2Nb2O7 come from?
Ca2Nb2O7 data is cross-referenced from materials_project, jarvis, cod, mpaloe, omat24.
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Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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