material
HfNi5(BO5)2
ID:
mp-558963
Final Magnetic Moment10.000 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-2.004 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.103 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
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) | <1 0 0> | <0 0 1> | 231.7 |
| AlN (mp-661) | <1 0 1> | <0 1 1> | 287.8 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 153.0 |
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 306.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 76.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 289.6 |
| GaN (mp-804) | <1 0 0> | <1 1 1> | 151.1 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 153.0 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 289.6 |
| KCl (mp-23193) | <1 1 1> | <0 1 1> | 287.8 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 306.0 |
| InAs (mp-20305) | <1 0 0> | <0 1 0> | 76.5 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 306.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 139.5 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 153.0 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 139.5 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 153.0 |
| Te2W (mp-22693) | <1 0 0> | <0 1 1> | 95.9 |
| Te2W (mp-22693) | <1 0 1> | <0 1 1> | 95.9 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 173.8 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 173.8 |
| Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 95.9 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 153.0 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 289.6 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 306.0 |
| PbSe (mp-2201) | <1 0 0> | <0 1 0> | 76.5 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 153.0 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 289.6 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 306.0 |
| SiC (mp-11714) | <1 0 0> | <0 0 1> | 289.6 |
| Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 76.5 |
| Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 287.8 |
| Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 289.6 |
| CdSe (mp-2691) | <1 0 0> | <0 1 0> | 76.5 |
| C (mp-48) | <1 0 1> | <0 1 0> | 306.0 |
| C (mp-48) | <1 1 0> | <0 0 1> | 289.6 |
| ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 153.0 |
| YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 289.6 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <0 1 0> | 153.0 |
| SiC (mp-8062) | <1 0 0> | <0 1 0> | 76.5 |
| SiC (mp-8062) | <1 1 0> | <0 1 1> | 191.9 |
| CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 153.0 |
| CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 289.6 |
| CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 289.6 |
| CdWO4 (mp-19387) | <1 0 0> | <0 1 1> | 95.9 |
| CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 229.5 |
| TiO2 (mp-390) | <0 0 1> | <0 1 1> | 287.8 |
| CsI (mp-614603) | <1 0 0> | <0 1 0> | 306.0 |
| CsI (mp-614603) | <1 1 0> | <1 0 1> | 260.5 |
| MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 130.3 |
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 |
|---|---|---|---|
| Fe3BO5 (mp-504752) | 0.3261 | 0.001 | 3 |
| Mn3BO5 (mp-541746) | 0.2446 | 0.005 | 3 |
| Fe3BO5 (mp-510551) | 0.2556 | 0.000 | 3 |
| Fe3BO5 (mp-566785) | 0.2593 | 0.000 | 3 |
| LiV2BO5 (mp-770361) | 0.2800 | 0.002 | 4 |
| GaNi2BO5 (mp-541269) | 0.2359 | 0.000 | 4 |
| Ni5Sn(BO5)2 (mp-565991) | 0.1047 | 0.000 | 4 |
| FeNi2BO5 (mp-25748) | 0.1995 | 0.000 | 4 |
| ScFe2BO5 (mp-1094074) | 0.2157 | 0.000 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Hf_pv Ni_pv B O |
Final Energy/Atom-6.6506 eV |
Corrected Energy-550.2180 eV
-550.2180 eV = -478.8464 eV (uncorrected energy) - 43.2800 eV (MP Advanced Correction) - 28.0916 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 65476
Submitted by
User remarks:
- Pentanickel hafnium diboron oxide
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)