AlSiCN
AlSiCN has a DFT band gap of 3.55 eV across 1 reported structure in 1 space group; its reference structure is trigonal (P3m1 (No. 156)). Cross-validated across 1 computational databases.
AlCNSi
At a glance
Key Properties
Cross-validated computational properties for AlSiCN, 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.
3.55 eV
Range across DFT structures · ground state: insulator
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.
0.036 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 AlSiCN. 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.
1.00 / 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.
0.001 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.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for AlSiCN, 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. |
|---|---|---|---|---|---|
| P3m1 (No. 156) | trigonal | 3.55 | 0.0357 | -0.911 | — |
| P3m1 (No. 156) | trigonal | 3.41 | 0.0369 | -7.541 | 3.18 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting AlSiCN.
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Reference
Frequently Asked Questions
Common questions about AlSiCN, answered from cross-validated data.
What is the band gap of AlSiCN?
AlSiCN has a DFT-computed band gap of 3.55 eV. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is AlSiCN a metal, semiconductor, or insulator?
DFT predicts a wide band gap of up to 3.55 eV (an insulator or wide-band-gap material).
Is AlSiCN thermodynamically stable?
AlSiCN has a lowest energy above hull of 0.036 eV/atom (metastable).
What is the crystal structure of AlSiCN?
The reference structure of AlSiCN is trigonal symmetry, space group P3m1 (No. 156).
How is AlSiCN synthesized?
Literature-reported routes for AlSiCN include solid state (3 procedures documented).
What elements does AlSiCN contain?
AlSiCN contains Al, C, N, and Si (4 elements).
Where does the data for AlSiCN come from?
AlSiCN data is cross-referenced from jarvis, materials_project.
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)
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