HfMo
HfMo is an unstable metallic binary compound composed of hafnium and molybdenum that has been identified in numerous structural configurations.
About HfMo
HfMo is a binary metallic compound formed from the transition metals hafnium and molybdenum. As a metallic system, it exhibits characteristic electronic behavior associated with its d-block constituents, reflecting a complex interplay between the atomic structures of its parent elements.
Despite its metallic nature, this compound is identified as being above the thermodynamic hull, suggesting it is inherently unstable under standard conditions. Its existence is documented through a significant number of reported structural variations across multiple databases, highlighting its role as a subject of interest in structural research.
Key Properties
Cross-validated computational properties for HfMo, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of HfMo. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for HfMo, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.1991 | -35.543 | 12.40 |
| Cm (No. 8) | Monoclinic | — | — | — | 10.92 |
| P1 (No. 1) | Triclinic | — | — | — | 8.97 |
| P1 (No. 1) | Triclinic | — | — | — | 9.51 |
| P1 (No. 1) | Triclinic | — | — | — | 9.98 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.06 |
| Cm (No. 8) | Monoclinic | — | — | — | 9.92 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.90 |
| Cm (No. 8) | Monoclinic | — | — | — | 13.11 |
| Pm (No. 6) | Monoclinic | — | — | — | 15.81 |
| Pm (No. 6) | Monoclinic | — | — | — | 12.05 |
| P1 (No. 1) | Triclinic | — | — | — | 17.05 |
Frequently Asked Questions
Common questions about HfMo, answered from cross-validated data.
What is HfMo?
HfMo is an unstable metallic binary compound composed of hafnium and molybdenum that has been identified in numerous structural configurations.
What is the band gap of HfMo?
Is HfMo a metal, semiconductor, or insulator?
Is HfMo thermodynamically stable?
What is the crystal structure of HfMo?
What is the density of HfMo?
How many polymorphs of HfMo are known?
What elements does HfMo contain?
Where does the data for HfMo come from?
How It Compares
As a binary intermetallic system, HfMo represents a specific combination of refractory metals that does not belong to a broader, well-defined class of compounds in this context. Its structural diversity, evidenced by numerous reported configurations, distinguishes it as a complex case study in the phase space of hafnium-molybdenum alloys.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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