Ba6Fe8S15
Ba6Fe8S15 has a DFT band gap of 0.08 eV across 7 reported structures in 1 space group; its reference structure is tetragonal (I4/m (No. 87)). Cross-validated across 5 computational databases.
BaFeS
At a glance
Key Properties
Cross-validated computational properties for Ba6Fe8S15, 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.
0.08 eV
Range across DFT structures · ground state: metal
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.
0.106 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
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
5 databases, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ba6Fe8S15. 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
materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
—
Crystallography
Reported Structures
Lowest-energy structures reported for Ba6Fe8S15, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.1059 | -1.206 | — |
| I4/m (No. 87) | tetragonal | 0.00 | 0.1068 | -6.184 | 4.39 |
| I4/m (No. 87) | tetragonal | 0.08 | — | -5.246 | 4.04 |
| I4/m (No. 87) | tetragonal | — | — | — | 4.08 |
| I4/m (No. 87) | tetragonal | — | — | — | 4.39 |
| I4/m (No. 87) | tetragonal | — | — | — | 4.36 |
| I4/m (No. 87) | tetragonal | — | — | — | 4.18 |
Reference
Frequently Asked Questions
Common questions about Ba6Fe8S15, answered from cross-validated data.
What is the band gap of Ba6Fe8S15?
Ba6Fe8S15 has a DFT-computed band gap of 0.08 eV across 7 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is Ba6Fe8S15 a metal, semiconductor, or insulator?
DFT predicts a near-zero band gap ((semi)metallic). Standard DFT underestimates gaps, so the real material may be a semiconductor.
Is Ba6Fe8S15 thermodynamically stable?
Ba6Fe8S15 has a lowest energy above hull of 0.106 eV/atom (unstable).
What is the crystal structure of Ba6Fe8S15?
The reference structure of Ba6Fe8S15 is tetragonal symmetry, space group I4/m (No. 87).
What is the density of Ba6Fe8S15?
The computed density of the ground-state structure of Ba6Fe8S15 is 4.39 g/cm³.
How many polymorphs of Ba6Fe8S15 are known?
7 structures of Ba6Fe8S15 are reported across 5 databases, spanning 1 distinct space group.
What elements does Ba6Fe8S15 contain?
Ba6Fe8S15 contains Ba, Fe, and S (3 elements).
Where does the data for Ba6Fe8S15 come from?
Ba6Fe8S15 data is cross-referenced from oqmd, materials_project, aflow, mpaloe, cod.
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)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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