material
HoHO2
ID:
mp-626173
DOI:
10.17188/1278576
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-3.062 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. |
Density7.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.329 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/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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
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> | 199.5 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 141.2 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 294.7 |
| LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 235.4 |
| AlN (mp-661) | <0 0 1> | <1 0 -1> | 66.5 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 109.7 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 121.6 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 196.5 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 197.4 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 230.3 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 164.5 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 204.0 |
| GaAs (mp-2534) | <1 0 0> | <0 1 1> | 260.5 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 229.2 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 329.0 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 235.4 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 73.0 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 121.6 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 131.0 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 196.5 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 121.6 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 217.2 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 170.2 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 236.6 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 93.1 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.9 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 329.0 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 235.4 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 218.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 310.4 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 217.2 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 229.2 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 263.2 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 316.1 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 109.7 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 153.5 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 260.5 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 229.2 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 235.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 156.9 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 217.2 |
| CdS (mp-672) | <0 0 1> | <0 1 1> | 144.7 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 172.6 |
| CdS (mp-672) | <1 0 1> | <0 1 1> | 202.6 |
| CdS (mp-672) | <1 1 0> | <0 1 1> | 144.7 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 156.9 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 235.4 |
| LiF (mp-1138) | <1 1 0> | <0 1 1> | 144.7 |
| LiF (mp-1138) | <1 1 1> | <1 1 0> | 229.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 204.0 |
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 |
|---|---|---|---|
| YbHO2 (mp-632348) | 0.2561 | 0.103 | 3 |
| ErHO2 (mp-504801) | 0.0931 | 0.000 | 3 |
| GdHO2 (mp-625147) | 0.1753 | 0.000 | 3 |
| YHO2 (mp-626151) | 0.0493 | 0.000 | 3 |
| TbHO2 (mp-1079758) | 0.0672 | 0.000 | 3 |
| KSeO2F (mp-9205) | 0.7213 | 0.000 | 4 |
| Ba2BiSbO6 (mp-643903) | 0.7457 | 1.610 | 4 |
| ReN2 (mp-1077354) | 0.7343 | 0.025 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 H O |
Final Energy/Atom-7.1399 eV |
Corrected Energy-59.8673 eV
Uncorrected energy = -57.1193 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -59.8673 eV
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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)