TcP3
Technetium phosphide is a binary inorganic compound composed of technetium and phosphorus. It is primarily studied in the context of fundamental materials science research regarding the properties of transition metal pnictides.
PTc
Overview
Key Properties
Cross-validated computational properties for TcP3, 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.
0.45 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.
18
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TcP3, 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 | 0.45 | 0.0000 | -13.754 | 5.16 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.09 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.38 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.29 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.39 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.26 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.15 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.17 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.28 |
| Pnma (No. 62) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.97 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.11 |
Uses
Applications
Where TcP3 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about TcP3, answered from cross-validated data.
What is TcP3?
Technetium phosphide is a binary inorganic compound composed of technetium and phosphorus. It is primarily studied in the context of fundamental materials science research regarding the properties of transition metal pnictides.
More questions
What is TcP3 used for?
TcP3 is used in materials science research and solid-state chemistry studies.
What is the band gap of TcP3?
TcP3 has a DFT-computed band gap of 0.45 eV across 18 reported structures.
Is TcP3 a metal, semiconductor, or insulator?
With a band gap up to 0.45 eV it is a semiconductor.
Is TcP3 thermodynamically stable?
Yes — TcP3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TcP3?
The lowest-energy reported polymorph of TcP3 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of TcP3?
The computed density of the ground-state structure of TcP3 is 5.16 g/cm³.
How many polymorphs of TcP3 are known?
18 structures of TcP3 are reported across 3 databases, spanning 7 distinct space groups.
What elements does TcP3 contain?
TcP3 contains P and Tc (2 elements).
Where does the data for TcP3 come from?
TcP3 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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