MnNCl3
MnNCl3 has a DFT band gap of Metallic / not reported across 1 reported structure in 1 space group; its reference structure is orthorhombic (Pnma (No. 62)). Cross-validated across 1 computational databases.
ClMnN
At a glance
Key Properties
Cross-validated computational properties for MnNCl3, 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.
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.
1.683 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.
Unstable
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 MnNCl3. 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.
0.981 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: Pnma (No. 62))
Crystallography
Reported Structures
Lowest-energy structures reported for MnNCl3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.7017 | -4.805 | 2.66 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.9362 | -4.570 | 2.78 |
| Pm-3m (No. 221) | cubic | 0.00 | 1.0302 | -4.476 | 3.19 |
| Pm-3m (No. 221) | cubic | 0.00 | 1.6826 | 1.043 | — |
Reference
Frequently Asked Questions
Common questions about MnNCl3, answered from cross-validated data.
What is the band gap of MnNCl3?
The reported DFT structures of MnNCl3 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 MnNCl3 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 MnNCl3 thermodynamically stable?
MnNCl3 has a lowest energy above hull of 1.683 eV/atom (unstable).
What is the crystal structure of MnNCl3?
The reference structure of MnNCl3 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of MnNCl3?
The computed density of the ground-state structure of MnNCl3 is 2.66 g/cm³.
What elements does MnNCl3 contain?
MnNCl3 contains Cl, Mn, and N (3 elements).
Where does the data for MnNCl3 come from?
MnNCl3 data is cross-referenced from materials_project, jarvis.
Reading
Related Research
Data sources & attribution
- 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)
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