material
Ho2In
ID:
mp-20686
DOI:
10.17188/1195844
Final Magnetic Moment0.186 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.355 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. |
Density8.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 Group6/mmm |
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> | <0 0 1> | 25.0 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 124.7 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 124.9 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 72.0 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.0 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 25.0 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 175.2 |
| AlN (mp-661) | <1 0 1> | <1 1 1> | 268.6 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 108.0 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 143.9 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 87.6 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 124.7 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 131.4 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 174.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 224.9 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 306.7 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 87.6 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 215.9 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 299.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 108.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.9 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 124.9 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 299.8 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 75.0 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 108.0 |
| InAs (mp-20305) | <1 0 0> | <1 0 1> | 219.1 |
| InAs (mp-20305) | <1 1 1> | <1 0 0> | 323.9 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 149.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 215.9 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 324.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 131.4 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.9 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 131.4 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 131.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 324.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 249.3 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 174.9 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 323.9 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 143.9 |
| CdS (mp-672) | <1 1 1> | <1 1 1> | 201.5 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 143.9 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 131.4 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 323.9 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 199.9 |
| Te2W (mp-22693) | <0 1 0> | <1 0 1> | 262.9 |
| Te2W (mp-22693) | <0 1 1> | <1 0 1> | 175.2 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 262.9 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 251.9 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 179.9 |
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 |
|---|---|---|---|
| Nd2Tl (mp-2816) | 0.0016 | 0.000 | 2 |
| Pr2Tl (mp-12600) | 0.0020 | 0.017 | 2 |
| Er2In (mp-877) | 0.0037 | 0.000 | 2 |
| Sm2In (mp-19816) | 0.0030 | 0.000 | 2 |
| Tb2In (mp-20608) | 0.0059 | 0.000 | 2 |
| MnAlPt (mp-10892) | 0.0582 | 0.057 | 3 |
| FeCoGe (mp-1025047) | 0.0719 | 0.044 | 3 |
| CrCoGe (mp-10394) | 0.0191 | 0.065 | 3 |
| CoNiSn (mp-20237) | 0.0334 | 0.156 | 3 |
| TiGaPt (mp-22662) | 0.0143 | 0.000 | 3 |
| Ti (mp-72) | 0.0876 | 0.000 | 1 |
| Hf (mp-1009460) | 0.1034 | 0.041 | 1 |
| Hg (mp-10861) | 0.5089 | 0.003 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points40 |
U Values-- |
PseudopotentialsVASP PAW: In_d Ho_3 |
Final Energy/Atom-4.3159 eV |
Corrected Energy-25.8953 eV
-25.8953 eV = -25.8953 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 639328
- 106789
- 155379
- 155380
- 155381
- 657587
- 104413
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)