B7ClMn3O13
This complex inorganic compound is a borate mineral containing manganese and chlorine. It is primarily studied for its unique structural properties and its role in geological research regarding mineral formation.
BClMnO
Overview
Key Properties
Cross-validated computational properties for B7ClMn3O13, 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.
4.21 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 2 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of B7ClMn3O13. 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.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
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 B7ClMn3O13, 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. |
|---|---|---|---|---|---|
| Pca21 (No. 29) | orthorhombic | 4.21 | 0.0000 | -8.517 | 3.36 |
| No. 0 | unknown | — | — | — | 0.87 |
| — | — | — | — | — | — |
Uses
Applications
Where B7ClMn3O13 is used.
Geological researchCrystallographic studiesMaterials science research
Reference
Frequently Asked Questions
Common questions about B7ClMn3O13, answered from cross-validated data.
What is B7ClMn3O13?
This complex inorganic compound is a borate mineral containing manganese and chlorine. It is primarily studied for its unique structural properties and its role in geological research regarding mineral formation.
More questions
What is B7ClMn3O13 used for?
B7ClMn3O13 is used in geological research, crystallographic studies, and materials science research.
What is the band gap of B7ClMn3O13?
B7ClMn3O13 has a DFT-computed band gap of 4.21 eV across 3 reported structures.
Is B7ClMn3O13 a metal, semiconductor, or insulator?
With a wide band gap up to 4.21 eV it is an insulator / wide-band-gap material.
Is B7ClMn3O13 thermodynamically stable?
Yes — B7ClMn3O13 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of B7ClMn3O13?
The lowest-energy reported polymorph of B7ClMn3O13 is orthorhombic symmetry, space group Pca21 (No. 29).
What is the density of B7ClMn3O13?
The computed density of the ground-state structure of B7ClMn3O13 is 3.36 g/cm³.
How many polymorphs of B7ClMn3O13 are known?
3 structures of B7ClMn3O13 are reported across 3 databases, spanning 2 distinct space groups.
What elements does B7ClMn3O13 contain?
B7ClMn3O13 contains B, Cl, Mn, and O (4 elements).
Where does the data for B7ClMn3O13 come from?
B7ClMn3O13 data is cross-referenced from materials_project, cod, nomad.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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