BaNdInO4
This complex oxide belongs to the Ruddlesden-Popper family of layered materials. It is primarily investigated for its potential as a solid electrolyte or electrode material in advanced electrochemical energy conversion devices.
BaInNdO
Overview
Key Properties
Cross-validated computational properties for BaNdInO4, 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.
2.57 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.
0.005 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for BaNdInO4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.57 | 0.0048 | -7.080 | 6.64 |
| P21/c (No. 14) | monoclinic | — | — | — | 1.73 |
| P21/c (No. 14) | — | — | — | — | — |
Uses
Applications
Where BaNdInO4 is used.
Solid oxide fuel cellsProton-conducting ceramicsMaterials science research
Reference
Frequently Asked Questions
Common questions about BaNdInO4, answered from cross-validated data.
What is BaNdInO4?
This complex oxide belongs to the Ruddlesden-Popper family of layered materials. It is primarily investigated for its potential as a solid electrolyte or electrode material in advanced electrochemical energy conversion devices.
More questions
What is BaNdInO4 used for?
BaNdInO4 is used in solid oxide fuel cells, proton-conducting ceramics, and materials science research.
What is the band gap of BaNdInO4?
BaNdInO4 has a DFT-computed band gap of 2.57 eV across 3 reported structures.
Is BaNdInO4 a metal, semiconductor, or insulator?
With a band gap up to 2.57 eV it is a semiconductor.
Is BaNdInO4 thermodynamically stable?
BaNdInO4 has a lowest energy above hull of 0.005 eV/atom (near hull (likely stable)).
What is the crystal structure of BaNdInO4?
The lowest-energy reported polymorph of BaNdInO4 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of BaNdInO4?
The computed density of the ground-state structure of BaNdInO4 is 6.64 g/cm³.
How many polymorphs of BaNdInO4 are known?
3 structures of BaNdInO4 are reported across 3 databases, spanning 1 distinct space group.
What elements does BaNdInO4 contain?
BaNdInO4 contains Ba, In, Nd, and O (4 elements).
Where does the data for BaNdInO4 come from?
BaNdInO4 data is cross-referenced from materials_project, cod, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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