YNiP
YNiP has a DFT band gap of 0.60 eV across 11 reported structures in 5 space groups; its lowest-energy polymorph is tetragonal (I4/mmm (No. 139)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for YNiP, 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.
0.60 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.
11
4 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for YNiP, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -6.780 | 7.11 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -7.107 | 5.87 |
| F-43m (No. 216) | cubic | 0.60 | 0.2998 | -6.807 | 5.57 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.5169 | -6.590 | 5.78 |
| F-43m (No. 216) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 5.88 |
| Cmcm (No. 63) | — | — | — | — | — |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 5.98 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 5.76 |
| No. 0 | unknown | — | — | — | 2.13 |
Reference
Frequently Asked Questions
Common questions about YNiP, answered from cross-validated data.
What is the band gap of YNiP?
YNiP has a DFT-computed band gap of 0.60 eV across 11 reported structures.
More questions
Is YNiP a metal, semiconductor, or insulator?
With a band gap up to 0.60 eV it is a semiconductor.
Is YNiP thermodynamically stable?
Yes — YNiP sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of YNiP?
The lowest-energy reported polymorph of YNiP is tetragonal symmetry, space group I4/mmm (No. 139).
What is the density of YNiP?
The computed density of the ground-state structure of YNiP is 7.11 g/cm³.
How many polymorphs of YNiP are known?
11 structures of YNiP are reported across 4 databases, spanning 5 distinct space groups.
What elements does YNiP contain?
YNiP contains Ni, P, and Y (3 elements).
Where does the data for YNiP come from?
YNiP data is cross-referenced from materials_project, jarvis, mpaloe, cod.
Explore
Related Compounds
Other Skutterudite Thermoelectrics 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).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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