H2Se
H2Se has a DFT band gap of 3.01–3.45 eV across 129 reported structures in 16 space groups; its reference structure is cubic (Fm-3m (No. 225)). Cross-validated across 5 computational databases.
HSe
At a glance
Key Properties
Cross-validated computational properties for H2Se, aggregated across 5 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.
3.01–3.45 eV
Range across DFT structures · ground state: wide gap
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.
0.018 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
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
129
5 databases, 16 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of H2Se. 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.
0.822 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.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for H2Se, 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. |
|---|---|---|---|---|---|
| — | — | 3.45 | 0.0178 | 0.018 | — |
| — | — | 3.14 | 0.0191 | 0.019 | — |
| — | — | 3.39 | 0.0199 | 0.020 | — |
| — | — | 3.32 | 0.0301 | 0.030 | — |
| — | — | 3.01 | 0.0692 | 0.069 | — |
| — | — | 3.33 | 0.1667 | 0.167 | — |
| — | — | 0.00 | 0.2474 | 0.247 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.6453 | -6.429 | 4.56 |
| — | — | 0.00 | 0.7888 | 0.789 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.8399 | 0.839 | — |
| — | — | 0.00 | 1.3613 | 1.361 | — |
| P-1 (No. 2) | triclinic | — | — | — | 6.35 |
Intellectual Property
Patent Landscape
1 patent reference H2Se or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 8361199 | Purification of H2Se | — | — |
Reference
Frequently Asked Questions
Common questions about H2Se, answered from cross-validated data.
What is the band gap of H2Se?
H2Se has a DFT-computed band gap of 3.01–3.45 eV across 129 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is H2Se a metal, semiconductor, or insulator?
DFT predicts a wide band gap of up to 3.45 eV (an insulator or wide-band-gap material).
Is H2Se thermodynamically stable?
H2Se has a lowest energy above hull of 0.018 eV/atom (near hull).
What is the crystal structure of H2Se?
The reference structure of H2Se is cubic symmetry, space group Fm-3m (No. 225).
What is the density of H2Se?
The computed density of the ground-state structure of H2Se is 4.56 g/cm³.
How many polymorphs of H2Se are known?
129 structures of H2Se are reported across 5 databases, spanning 16 distinct space groups.
What elements does H2Se contain?
H2Se contains H and Se (2 elements).
Where does the data for H2Se come from?
H2Se data is cross-referenced from oqmd, materials_project, jarvis, mpaloe.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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