Cr2Li2O14P4
Cr2Li2O14P4 has a DFT band gap of 0.64–3.20 eV across 28 reported structures in 9 space groups; its lowest-energy polymorph is monoclinic (P21 (No. 4)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Cr2Li2O14P4, aggregated across 4 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.
0.64–3.20 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
28
4 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Cr2Li2O14P4, 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 | 2.73 | 0.0000 | -7.859 | 2.92 |
| C2/c (No. 15) | monoclinic | 2.73 | 0.0125 | -7.846 | 3.17 |
| P21/c (No. 14) | monoclinic | 2.90 | 0.0127 | -7.846 | 3.11 |
| C2 (No. 5) | monoclinic | 2.87 | 0.0198 | -7.839 | 3.32 |
| P-1 (No. 2) | triclinic | 2.52 | 0.0240 | -7.835 | 3.10 |
| P21/c (No. 14) | monoclinic | 3.20 | 0.0270 | -7.832 | 3.09 |
| P21/c (No. 14) | monoclinic | 2.94 | 0.0302 | -7.829 | 3.04 |
| P21/c (No. 14) | monoclinic | 2.96 | 0.0344 | -7.824 | 3.18 |
| C2/m (No. 12) | monoclinic | 3.02 | 0.0387 | -7.820 | 3.29 |
| P21/m (No. 11) | monoclinic | 2.53 | 0.0407 | -7.818 | 3.14 |
| P21/m (No. 11) | monoclinic | 2.57 | 0.0410 | -7.818 | 3.29 |
| P21/c (No. 14) | monoclinic | 2.53 | 0.0437 | -7.815 | 3.29 |
Reference
Frequently Asked Questions
Common questions about Cr2Li2O14P4, answered from cross-validated data.
What is the band gap of Cr2Li2O14P4?
Cr2Li2O14P4 has a DFT-computed band gap of 0.64–3.20 eV across 28 reported structures.
More questions
Is Cr2Li2O14P4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.20 eV it is an insulator / wide-band-gap material.
Is Cr2Li2O14P4 thermodynamically stable?
Yes — Cr2Li2O14P4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Cr2Li2O14P4?
The lowest-energy reported polymorph of Cr2Li2O14P4 is monoclinic symmetry, space group P21 (No. 4).
What is the density of Cr2Li2O14P4?
The computed density of the ground-state structure of Cr2Li2O14P4 is 2.92 g/cm³.
How many polymorphs of Cr2Li2O14P4 are known?
28 structures of Cr2Li2O14P4 are reported across 4 databases, spanning 9 distinct space groups.
What elements does Cr2Li2O14P4 contain?
Cr2Li2O14P4 contains Cr, Li, O, and P (4 elements).
Where does the data for Cr2Li2O14P4 come from?
Cr2Li2O14P4 data is cross-referenced from materials_project, omat24.
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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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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