CrLiO4P
CrLiO4P has a DFT band gap of 0.06–3.14 eV across 37 reported structures in 17 space groups; its lowest-energy polymorph is orthorhombic (Pnma (No. 62)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CrLiO4P, 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.
0.06–3.14 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.
0.005 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 (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
37
3 databases, 17 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CrLiO4P, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.13 | 0.0050 | -7.819 | 3.29 |
| P21 (No. 4) | monoclinic | 2.49 | 0.0055 | -7.819 | 3.25 |
| Cmcm (No. 63) | orthorhombic | 1.60 | 0.0173 | -7.807 | 3.39 |
| Pnma (No. 62) | orthorhombic | 2.53 | 0.0222 | -7.802 | 3.36 |
| P21/c (No. 14) | monoclinic | 2.65 | 0.0234 | -7.801 | 2.86 |
| Fdd2 (No. 43) | orthorhombic | 3.14 | 0.0258 | -7.798 | 3.34 |
| Pbca (No. 61) | orthorhombic | 3.01 | 0.0283 | -7.796 | 3.28 |
| P-1 (No. 2) | triclinic | 2.71 | 0.0330 | -7.791 | 3.28 |
| C2/c (No. 15) | monoclinic | 2.62 | 0.0364 | -7.788 | 2.37 |
| P-1 (No. 2) | triclinic | 2.76 | 0.0412 | -7.783 | 2.92 |
| P31c (No. 159) | trigonal | 2.01 | 0.0436 | -7.781 | 3.20 |
| P21/c (No. 14) | monoclinic | 3.09 | 0.0450 | -7.779 | 2.98 |
Reference
Frequently Asked Questions
Common questions about CrLiO4P, answered from cross-validated data.
What is the band gap of CrLiO4P?
CrLiO4P has a DFT-computed band gap of 0.06–3.14 eV across 37 reported structures.
More questions
Is CrLiO4P a metal, semiconductor, or insulator?
With a wide band gap up to 3.14 eV it is an insulator / wide-band-gap material.
Is CrLiO4P thermodynamically stable?
CrLiO4P has a lowest energy above hull of 0.005 eV/atom (near hull (likely stable)).
What is the crystal structure of CrLiO4P?
The lowest-energy reported polymorph of CrLiO4P is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of CrLiO4P?
The computed density of the ground-state structure of CrLiO4P is 3.29 g/cm³.
How many polymorphs of CrLiO4P are known?
37 structures of CrLiO4P are reported across 3 databases, spanning 17 distinct space groups.
What elements does CrLiO4P contain?
CrLiO4P contains Cr, Li, O, and P (4 elements).
Where does the data for CrLiO4P come from?
CrLiO4P data is cross-referenced from materials_project.
Explore
Related Compounds
Other Transition-Metal Phosphates in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
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