H6PbCBr3N
H6PbCBr3N has a DFT band gap of 2.11 eV across 1 reported structure in 1 space group; its reference structure is cubic (Pm-3m (No. 221)). Cross-validated across 1 computational databases.
BrCHNPb
At a glance
Key Properties
Cross-validated computational properties for H6PbCBr3N, aggregated across 1 database.
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.
2.11 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.
0.047 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
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
1
1 database, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of H6PbCBr3N. 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.
0.69 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.078 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Mixed (most: Pm-3m (No. 221))
Crystallography
Reported Structures
Lowest-energy structures reported for H6PbCBr3N, 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. |
|---|---|---|---|---|---|
| Pm (No. 6) | monoclinic | 2.11 | 0.0466 | -0.489 | — |
| Pnma (No. 62) | orthorhombic | 2.11 | 0.1246 | -4.434 | 3.72 |
| Pm (No. 6) | monoclinic | 2.07 | 0.1265 | -4.432 | 3.55 |
| P1 (No. 1) | triclinic | 1.97 | 0.1361 | -4.422 | 3.53 |
| Pnma (No. 62) | orthorhombic | 2.16 | 0.1388 | -4.420 | 3.63 |
| P1 (No. 1) | triclinic | — | — | — | 0.39 |
| Im-3 (No. 204) | cubic | — | — | — | 4.18 |
| Pm-3m (No. 221) | cubic | — | — | — | 3.81 |
| Pm-3m (No. 221) | cubic | — | — | — | 3.84 |
| Pm-3m (No. 221) | cubic | — | — | — | 3.83 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting H6PbCBr3N.
Sol Gel
Procedure available · ceder_sol_gel
Reference
Frequently Asked Questions
Common questions about H6PbCBr3N, answered from cross-validated data.
What is the band gap of H6PbCBr3N?
H6PbCBr3N has a DFT-computed band gap of 2.11 eV. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is H6PbCBr3N a metal, semiconductor, or insulator?
DFT predicts a band gap of up to 2.11 eV (a semiconductor). Measured gaps are typically larger.
Is H6PbCBr3N thermodynamically stable?
H6PbCBr3N has a lowest energy above hull of 0.047 eV/atom (metastable).
What is the crystal structure of H6PbCBr3N?
The reference structure of H6PbCBr3N is cubic symmetry, space group Pm-3m (No. 221).
What is the density of H6PbCBr3N?
The computed density of the ground-state structure of H6PbCBr3N is 3.81 g/cm³.
How is H6PbCBr3N synthesized?
Literature-reported routes for H6PbCBr3N include sol gel.
What elements does H6PbCBr3N contain?
H6PbCBr3N contains Br, C, H, N, and Pb (5 elements).
Where does the data for H6PbCBr3N come from?
H6PbCBr3N data is cross-referenced from jarvis, materials_project, cod.
Data sources & attribution
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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