AgBiS2
Matildite · Silver bismuth sulfide
Matildite is a naturally occurring mineral composed of silver, bismuth, and sulfur. It is primarily studied for its potential in advanced electronics and energy conversion technologies due to its unique semiconductor properties.
AgBiS
Overview
Key Properties
Cross-validated computational properties for Matildite, aggregated across 4 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.
0.23–0.52 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.
0.017 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.
Near hull (likely stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
25
4 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for AgBiS2, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 0.49 | 0.0168 | -24.273 | 7.00 |
| R-3m (No. 166) | trigonal | 0.52 | 0.0189 | -24.271 | 6.99 |
| Cc (No. 9) | monoclinic | 0.32 | 0.0468 | -24.244 | 6.93 |
| I41/amd (No. 141) | tetragonal | 0.23 | 0.0473 | -24.243 | 6.94 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1093 | -24.181 | 6.99 |
| R-3m (No. 166) | — | — | — | — | — |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 7.12 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 6.99 |
| R-3m (No. 166) | Trigonal | — | — | — | 7.12 |
| R-3m (No. 166) | Trigonal | — | — | — | 7.20 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 7.06 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 6.94 |
Uses
Applications
Where Matildite is used.
Thermoelectric devicesPhotovoltaic cellsOptoelectronic sensors
Reference
Frequently Asked Questions
Common questions about Matildite, answered from cross-validated data.
What is AgBiS2?
Matildite is a naturally occurring mineral composed of silver, bismuth, and sulfur. It is primarily studied for its potential in advanced electronics and energy conversion technologies due to its unique semiconductor properties.
More questions
What is AgBiS2 used for?
Matildite (AgBiS2) is used in thermoelectric devices, photovoltaic cells, and optoelectronic sensors.
What is the band gap of AgBiS2?
Matildite (AgBiS2) has a DFT-computed band gap of 0.23–0.52 eV across 25 reported structures.
Is AgBiS2 a metal, semiconductor, or insulator?
With a band gap up to 0.52 eV it is a semiconductor.
Is AgBiS2 thermodynamically stable?
Matildite (AgBiS2) has a lowest energy above hull of 0.017 eV/atom (near hull (likely stable)).
What is the crystal structure of AgBiS2?
The lowest-energy reported polymorph of Matildite (AgBiS2) is trigonal symmetry, space group P-3m1 (No. 164).
What is the density of AgBiS2?
The computed density of the ground-state structure of Matildite (AgBiS2) is 7.00 g/cm³.
How many polymorphs of AgBiS2 are known?
25 structures of AgBiS2 are reported across 4 databases, spanning 6 distinct space groups.
What elements does AgBiS2 contain?
Matildite (AgBiS2) contains Ag, Bi, and S (3 elements).
Where does the data for AgBiS2 come from?
AgBiS2 data is cross-referenced from materials_project, jarvis, mpaloe, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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