BaS
Barium sulfide · Barium monosulfide
Barium sulfide is an inorganic compound that typically appears as a white or yellowish solid. It is primarily utilized as a precursor for the production of other barium-based chemicals and as a component in specialized light-emitting materials.
BaS
Overview
Key Properties
Cross-validated computational properties for Barium sulfide, 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.
2.15–2.52 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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
155
5 databases, 30 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaS. 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: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, nomad
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 BaS, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.15 | 0.0000 | -5.358 | 4.19 |
| F-43m (No. 216) | — | 2.52 | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 2.42 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.69 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.85 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 4.47 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 4.64 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 4.64 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.73 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.85 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.65 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 2.22 |
Uses
Applications
Where Barium sulfide is used.
Precursor for barium saltsPhosphor productionDepilatory agentsLuminous paints
Reference
Frequently Asked Questions
Common questions about Barium sulfide, answered from cross-validated data.
What is BaS?
Barium sulfide is an inorganic compound that typically appears as a white or yellowish solid. It is primarily utilized as a precursor for the production of other barium-based chemicals and as a component in specialized light-emitting materials.
More questions
What is BaS used for?
Barium sulfide (BaS) is used in precursor for barium salts, phosphor production, depilatory agents, and luminous paints.
What is the band gap of BaS?
Barium sulfide (BaS) has a DFT-computed band gap of 2.15–2.52 eV across 155 reported structures.
Is BaS a metal, semiconductor, or insulator?
With a band gap up to 2.52 eV it is a semiconductor.
Is BaS thermodynamically stable?
Yes — Barium sulfide (BaS) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BaS?
The lowest-energy reported polymorph of Barium sulfide (BaS) is cubic symmetry, space group Fm-3m (No. 225).
What is the density of BaS?
The computed density of the ground-state structure of Barium sulfide (BaS) is 4.19 g/cm³.
How many polymorphs of BaS are known?
155 structures of BaS are reported across 5 databases, spanning 30 distinct space groups.
What elements does BaS contain?
Barium sulfide (BaS) contains Ba and S (2 elements).
Where does the data for BaS come from?
BaS data is cross-referenced from materials_project, nomad, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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