Ni2P2
Ni2P2 has a DFT band gap of Metallic / not reported across 45 reported structures in 17 space groups; its lowest-energy polymorph is orthorhombic (Pbca (No. 61)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ni2P2, 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.
Metallic / not reported
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.
0.016 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.
45
4 databases, 17 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ni2P2, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 0.00 | 0.0161 | -10.945 | 5.97 |
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.0237 | -10.937 | 6.02 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0273 | -10.934 | 6.05 |
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.0448 | -10.916 | 6.09 |
| P21/m (No. 11) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.85 |
| — | — | — | — | — | 5.66 |
| — | — | — | — | — | 5.66 |
| Cmcm (No. 63) | — | — | — | — | — |
| I41/amd (No. 141) | — | — | — | — | — |
| Pmma (No. 51) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Ni2P2, answered from cross-validated data.
What is the band gap of Ni2P2?
Ni2P2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Ni2P2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Ni2P2 thermodynamically stable?
Ni2P2 has a lowest energy above hull of 0.016 eV/atom (near hull (likely stable)).
What is the crystal structure of Ni2P2?
The lowest-energy reported polymorph of Ni2P2 is orthorhombic symmetry, space group Pbca (No. 61).
What is the density of Ni2P2?
The computed density of the ground-state structure of Ni2P2 is 5.97 g/cm³.
How many polymorphs of Ni2P2 are known?
45 structures of Ni2P2 are reported across 4 databases, spanning 17 distinct space groups.
What elements does Ni2P2 contain?
Ni2P2 contains Ni and P (2 elements).
Where does the data for Ni2P2 come from?
Ni2P2 data is cross-referenced from materials_project, aflow, cod, omat24.
Explore
Related Compounds
Other Transition-Metal Phosphide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
Analyze Ni2P2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →