CErO4
Erbium carbonate is a chemical compound containing erbium, carbon, and oxygen. It is primarily utilized as a precursor for the synthesis of other erbium-based materials, including oxides and specialized catalysts.
CErO
Overview
Key Properties
Cross-validated computational properties for CErO4, 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.
0.14–0.79 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.
0.048 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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 3 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CErO4. 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
materials_project, nomad
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 CErO4, 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. |
|---|---|---|---|---|---|
| P-6 (No. 174) | hexagonal | 0.14 | 0.0485 | -8.125 | 6.09 |
| P212121 (No. 19) | orthorhombic | 0.79 | 0.0878 | -8.085 | 5.42 |
| No. 0 | unknown | — | — | — | 1.43 |
| P212121 (No. 19) | — | — | — | — | — |
Uses
Applications
Where CErO4 is used.
Chemical synthesis precursorCatalyst preparationMaterials science research
Reference
Frequently Asked Questions
Common questions about CErO4, answered from cross-validated data.
What is CErO4?
Erbium carbonate is a chemical compound containing erbium, carbon, and oxygen. It is primarily utilized as a precursor for the synthesis of other erbium-based materials, including oxides and specialized catalysts.
More questions
What is CErO4 used for?
CErO4 is used in chemical synthesis precursor, catalyst preparation, and materials science research.
What is the band gap of CErO4?
CErO4 has a DFT-computed band gap of 0.14–0.79 eV across 4 reported structures.
Is CErO4 a metal, semiconductor, or insulator?
With a band gap up to 0.79 eV it is a semiconductor.
Is CErO4 thermodynamically stable?
CErO4 has a lowest energy above hull of 0.048 eV/atom (metastable).
What is the crystal structure of CErO4?
The lowest-energy reported polymorph of CErO4 is hexagonal symmetry, space group P-6 (No. 174).
What is the density of CErO4?
The computed density of the ground-state structure of CErO4 is 6.09 g/cm³.
How many polymorphs of CErO4 are known?
4 structures of CErO4 are reported across 3 databases, spanning 3 distinct space groups.
What elements does CErO4 contain?
CErO4 contains C, Er, and O (3 elements).
Where does the data for CErO4 come from?
CErO4 data is cross-referenced from materials_project, cod, nomad.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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