material
Ba(H2O3)2
ID:
mp-625964
DOI:
10.17188/1278526
Final Magnetic Moment1.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.392 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density3.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa(H2O3)2 |
Band Gap0.125 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
Electronic Structure
Band Structure and Density of States
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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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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 150.5 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 150.5 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 150.5 |
| AlN (mp-661) | <1 0 0> | <0 1 1> | 156.7 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 224.3 |
| AlN (mp-661) | <1 1 1> | <1 -1 0> | 233.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 261.1 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 301.0 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 232.2 |
| AlN (mp-661) | <1 0 1> | <1 1 1> | 180.1 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 348.5 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 270.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 90.3 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 179.4 |
| GaN (mp-804) | <1 0 1> | <1 -1 1> | 169.3 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 261.1 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 215.5 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 261.1 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 224.3 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 210.7 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 331.0 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 210.7 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 210.7 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 156.7 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 174.2 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 314.0 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 180.1 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 270.9 |
| CdS (mp-672) | <1 0 0> | <1 1 -1> | 253.4 |
| CdS (mp-672) | <1 0 1> | <1 -1 1> | 253.9 |
| CdS (mp-672) | <1 1 0> | <1 -1 -1> | 247.6 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 348.5 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 210.7 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 270.9 |
| LiF (mp-1138) | <1 1 1> | <0 1 1> | 261.1 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 331.0 |
| Te2W (mp-22693) | <1 0 1> | <0 0 1> | 210.7 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 180.1 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 240.1 |
| YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 240.8 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 210.7 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 240.8 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 156.7 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 261.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 208.9 |
| Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 269.2 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 90.3 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 210.7 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 224.3 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 240.8 |
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 |
|---|---|---|---|
| SrH4O3 (mp-626755) | 0.6011 | 0.037 | 3 |
| SrH4O3 (mp-626750) | 0.7001 | 0.052 | 3 |
| Sr(H2O3)2 (mp-625836) | 0.7430 | 0.396 | 3 |
| Ba(H2O3)2 (mp-626015) | 0.6079 | 0.074 | 3 |
| Ba(H2O3)2 (mp-625909) | 0.6515 | 0.061 | 3 |
| RbH3(SeO3)2 (mp-720572) | 0.7434 | 0.054 | 4 |
| CS3(Br2N)2 (mp-559900) | 0.6647 | 0.116 | 4 |
| KVH4O7 (mp-744674) | 0.7231 | 0.033 | 4 |
| KHSeO3 (mp-24433) | 0.7420 | 0.015 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv H O |
Final Energy/Atom-5.0599 eV |
Corrected Energy-119.7459 eV
-119.7459 eV = -111.3184 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)