Final Magnetic Moment-0.000 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-0.863 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. |
Density8.75 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 1 0> | 151.8 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 124.4 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 295.3 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 137.1 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 295.3 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 90.9 |
| GaAs (mp-2534) | <1 0 0> | <1 1 0> | 136.3 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 137.1 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 210.9 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 84.3 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 303.5 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 269.8 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 185.5 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 168.7 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 286.7 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 137.1 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 151.8 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 243.5 |
| GaN (mp-804) | <1 1 1> | <0 1 1> | 243.5 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 210.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 303.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 136.3 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 134.9 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 126.6 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 202.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 194.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 257.8 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 253.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 193.3 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 269.8 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 136.3 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 62.2 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 303.5 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 134.9 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 219.2 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 182.8 |
| InAs (mp-20305) | <1 1 0> | <0 1 0> | 219.2 |
| InAs (mp-20305) | <1 1 1> | <0 1 1> | 194.8 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 134.9 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 181.7 |
| ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 168.6 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 45.4 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 50.6 |
| Ag (mp-124) | <1 1 1> | <0 1 0> | 202.4 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 151.8 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 118.0 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 168.7 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 210.9 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 185.5 |
| LiF (mp-1138) | <1 1 1> | <0 1 0> | 202.4 |
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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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SrCa2In2Ge (mp-619206) | 0.6039 | 0.110 | 4 |
| LaSn (mp-1018047) | 0.0483 | 0.000 | 2 |
| TmGe (mp-998911) | 0.0464 | 0.000 | 2 |
| TbGe (mp-1405) | 0.0499 | 0.000 | 2 |
| YGe (mp-9971) | 0.0496 | 0.000 | 2 |
| ErGe (mp-2264) | 0.0198 | 0.000 | 2 |
| HoGa2Pd (mp-982511) | 0.6845 | 0.000 | 3 |
| Zr2CoP (mp-29152) | 0.6859 | 0.000 | 3 |
| Hf2CoP (mp-29154) | 0.5893 | 0.000 | 3 |
| Hf2NiP (mp-5918) | 0.6766 | 0.000 | 3 |
| Ba2PtAu (mp-675690) | 0.6787 | 0.017 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points96 |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Ho_3 |
Final Energy/Atom-5.4647 eV |
Corrected Energy-21.8589 eV
-21.8589 eV = -21.8589 eV (uncorrected energy)
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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)