La2HgAu
La2HgAu has a DFT band gap of Metallic / not reported across 2 reported structures in 1 space group; its reference structure is orthorhombic (Immm (No. 71)). Cross-validated across 2 computational databases.
AuHgLa
At a glance
Key Properties
Cross-validated computational properties for La2HgAu, aggregated across 2 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.
0.052 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.
Metastable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
2
2 databases, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of La2HgAu. 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.
0.00 / 1.00
Trust tier: low
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
2.087 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Mixed (most: Immm (No. 71))
Crystallography
Reported Structures
Lowest-energy structures reported for La2HgAu, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0522 | -0.595 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0768 | -0.618 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 2.1389 | -1.886 | 0.83 |
Reference
Frequently Asked Questions
Common questions about La2HgAu, answered from cross-validated data.
What is the band gap of La2HgAu?
The reported DFT structures of La2HgAu show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
More questions
Is La2HgAu a metal, semiconductor, or insulator?
DFT calculations predict no band gap. Standard DFT can miss gaps, so measurements are needed to confirm metallic behavior.
Is La2HgAu thermodynamically stable?
La2HgAu has a lowest energy above hull of 0.052 eV/atom (metastable).
What is the crystal structure of La2HgAu?
The reference structure of La2HgAu is orthorhombic symmetry, space group Immm (No. 71).
What is the density of La2HgAu?
The computed density of the ground-state structure of La2HgAu is 0.83 g/cm³.
How many polymorphs of La2HgAu are known?
2 structures of La2HgAu are reported across 2 databases, spanning 1 distinct space group.
What elements does La2HgAu contain?
La2HgAu contains Au, Hg, and La (3 elements).
Where does the data for La2HgAu come from?
La2HgAu data is cross-referenced from oqmd, jarvis, materials_project.
Reading
Related Research
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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