material
YbH2
ID:
mp-632667
DOI:
10.17188/1279330
Final Magnetic Moment0.018 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.672 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density9.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYbH2 |
Band Gap0.594 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Groupmmm |
Crystal Systemhexagonal |
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
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 206.2 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.4 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 252.0 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 173.2 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 365.6 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 186.6 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 134.7 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 96.2 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 106.7 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 211.6 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 333.2 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 160.4 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 124.4 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 174.2 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 249.0 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 177.9 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 106.7 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 186.6 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 112.0 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 96.2 |
| AlN (mp-661) | <1 1 0> | <1 1 1> | 106.7 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.3 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 249.0 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.8 |
| InAs (mp-20305) | <1 0 0> | <1 0 1> | 297.9 |
| InAs (mp-20305) | <1 1 0> | <1 0 1> | 206.2 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 261.3 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.4 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 199.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 261.3 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 327.1 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 199.1 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 186.6 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 161.8 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 37.3 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 137.5 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 320.8 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 211.6 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 186.6 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 87.1 |
| CdS (mp-672) | <1 0 1> | <1 1 1> | 320.1 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 211.6 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 186.6 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 173.2 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 327.1 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 192.4 |
| TePb (mp-19717) | <1 0 0> | <1 1 0> | 133.3 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 236.4 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 149.3 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| GdCd2 (mp-20965) | 0.1862 | 0.000 | 2 |
| NdCd2 (mp-1008865) | 0.2079 | 0.000 | 2 |
| CeHg2 (mp-30506) | 0.1967 | 0.000 | 2 |
| Rb2Te (mp-383) | 0.1513 | 0.057 | 2 |
| Rb2Te (mp-568745) | 0.1871 | 0.056 | 2 |
| TiAlAu (mp-16481) | 0.4227 | 0.000 | 3 |
| MnNiGe (mp-583202) | 0.4181 | 0.324 | 3 |
| MnNiGe (mp-21090) | 0.4210 | 0.035 | 3 |
| CeTlCd (mp-1018668) | 0.3475 | 0.018 | 3 |
| LiAlPt (mp-1025063) | 0.3068 | 0.096 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 H |
Final Energy/Atom-3.3416 eV |
Corrected Energy-40.0993 eV
-40.0993 eV = -40.0993 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 16631
Submitted by
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)