material
Ca2B2O5
ID:
mp-3859
DOI:
10.17188/1207540
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.251 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2B2O5 |
Band Gap4.739 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
X-Ray Absorption Spectra
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Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 341.8 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 341.8 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 182.3 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 341.8 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 303.8 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 341.8 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 113.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 151.9 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 303.9 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 113.9 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 303.8 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 243.1 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 341.8 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 151.9 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 113.9 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 341.8 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 182.3 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 278.3 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 113.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 265.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 182.3 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 341.8 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 265.8 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 303.9 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 151.9 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 303.9 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 265.8 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 182.3 |
| Te2W (mp-22693) | <0 1 0> | <1 0 1> | 219.1 |
| Te2W (mp-22693) | <1 1 0> | <0 0 1> | 113.9 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 265.8 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 182.3 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 303.9 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 341.8 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 73.0 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 303.9 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 341.8 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 303.8 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 265.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 219.1 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 113.9 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 341.8 |
| SiC (mp-7631) | <1 0 1> | <1 0 0> | 243.1 |
| SiC (mp-7631) | <1 1 0> | <1 0 0> | 243.1 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 189.9 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 73.0 |
| LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 303.9 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 253.9 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 75.9 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 292.2 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ba2B2O5 (mp-753413) | 0.4242 | 0.005 | 3 |
| Sr2B2O5 (mp-5401) | 0.3151 | 0.000 | 3 |
| Ba2B2O5 (mp-768345) | 0.4614 | 0.007 | 3 |
| Ca2B2O5 (mp-1019560) | 0.3024 | 0.000 | 3 |
| Ca2B2O5 (mp-1019559) | 0.2999 | 0.000 | 3 |
| CaMgB2O5 (mp-6585) | 0.7358 | 0.002 | 4 |
| CaMnB2O5 (mp-565633) | 0.7423 | 0.000 | 4 |
| LiMnB2O5 (mp-771229) | 0.6946 | 0.077 | 4 |
| Sr2LiIn(B2O5)2 (mp-14854) | 0.7024 | 0.008 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B O Ca_sv |
Final Energy/Atom-7.5325 eV |
Corrected Energy-285.2144 eV
-285.2144 eV = -271.1686 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 280076
- 66516
Submitted by
User remarks:
- Dicalcium diborate
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)