Ni2P4
Ni2P4 has a DFT band gap of 0.37 eV across 26 reported structures in 11 space groups; its lowest-energy polymorph is cubic (Pa-3 (No. 205)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ni2P4, 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.
0.37 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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
26
4 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ni2P4, 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. |
|---|---|---|---|---|---|
| Pa-3 (No. 205) | cubic | 0.00 | 0.0000 | -10.403 | 4.98 |
| C2/c (No. 15) | monoclinic | 0.37 | 0.0066 | -10.397 | 4.57 |
| C2/c (No. 15) | — | — | — | — | — |
| — | — | — | — | — | 5.13 |
| Pnnm (No. 58) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Ni2P4, answered from cross-validated data.
What is the band gap of Ni2P4?
Ni2P4 has a DFT-computed band gap of 0.37 eV across 26 reported structures.
More questions
Is Ni2P4 a metal, semiconductor, or insulator?
With a band gap up to 0.37 eV it is a semiconductor.
Is Ni2P4 thermodynamically stable?
Yes — Ni2P4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ni2P4?
The lowest-energy reported polymorph of Ni2P4 is cubic symmetry, space group Pa-3 (No. 205).
What is the density of Ni2P4?
The computed density of the ground-state structure of Ni2P4 is 4.98 g/cm³.
How many polymorphs of Ni2P4 are known?
26 structures of Ni2P4 are reported across 4 databases, spanning 11 distinct space groups.
What elements does Ni2P4 contain?
Ni2P4 contains Ni and P (2 elements).
Where does the data for Ni2P4 come from?
Ni2P4 data is cross-referenced from materials_project, aflow, omat24, nomad.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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