Mg4N8Si4
Mg4N8Si4 has a DFT band gap of 3.68–4.18 eV across 10 reported structures in 3 space groups; its lowest-energy polymorph is orthorhombic (Pna21 (No. 33)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Mg4N8Si4, aggregated across 3 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.
3.68–4.18 eV
Range across DFT structures
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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mg4N8Si4, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 3.97 | 0.0000 | -7.279 | 3.15 |
| I-42d (No. 122) | tetragonal | 3.68 | 0.0293 | -7.250 | 3.18 |
| R-3m (No. 166) | trigonal | 4.18 | 0.2826 | -6.997 | 3.87 |
| — | — | — | — | — | 3.53 |
| Pna21 (No. 33) | — | — | — | — | — |
| Pna21 (No. 33) | — | — | — | — | — |
| Pna21 (No. 33) | — | — | — | — | — |
| Pna21 (No. 33) | — | — | — | — | — |
| Pna21 (No. 33) | — | — | — | — | — |
| Pna21 (No. 33) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Mg4N8Si4, answered from cross-validated data.
What is the band gap of Mg4N8Si4?
Mg4N8Si4 has a DFT-computed band gap of 3.68–4.18 eV across 10 reported structures.
More questions
Is Mg4N8Si4 a metal, semiconductor, or insulator?
With a wide band gap up to 4.18 eV it is an insulator / wide-band-gap material.
Is Mg4N8Si4 thermodynamically stable?
Yes — Mg4N8Si4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Mg4N8Si4?
The lowest-energy reported polymorph of Mg4N8Si4 is orthorhombic symmetry, space group Pna21 (No. 33).
What is the density of Mg4N8Si4?
The computed density of the ground-state structure of Mg4N8Si4 is 3.15 g/cm³.
How many polymorphs of Mg4N8Si4 are known?
10 structures of Mg4N8Si4 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Mg4N8Si4 contain?
Mg4N8Si4 contains Mg, N, and Si (3 elements).
Where does the data for Mg4N8Si4 come from?
Mg4N8Si4 data is cross-referenced from materials_project, omat24, aflow.
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Related Compounds
Other Nitride Semiconductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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