material
DyGe
ID:
mp-20122
DOI:
10.17188/1195268
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 OrderingUnknown |
Formation Energy / Atom-0.875 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. |
Density8.51 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 |
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) | <1 0 1> | <1 0 0> | 298.4 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 213.1 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 85.3 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 170.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 185.2 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 138.9 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 153.6 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 273.1 |
| GaN (mp-804) | <1 1 1> | <0 1 1> | 246.8 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 197.4 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 256.0 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 62.9 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 307.2 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 213.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 136.6 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 221.9 |
| DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 183.7 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 185.2 |
| InAs (mp-20305) | <1 1 0> | <0 1 0> | 273.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 127.9 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 204.8 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 153.6 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 119.5 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 170.5 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 213.1 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 221.9 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 170.5 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 136.6 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 183.7 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 251.8 |
| Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 273.1 |
| Ag (mp-124) | <1 1 1> | <0 1 0> | 204.8 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 298.4 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 138.9 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 85.3 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 136.6 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 324.1 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 273.1 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 187.8 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 125.9 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 91.8 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 307.2 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 273.1 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 324.1 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 136.6 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 170.5 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 213.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 188.8 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 273.1 |
| InAs (mp-20305) | <1 1 1> | <0 1 1> | 197.4 |
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 |
|---|---|---|---|
| SrCa2In2Ge (mp-619206) | 0.5795 | 0.110 | 4 |
| HoGe (mp-16342) | 0.0530 | 0.000 | 2 |
| LaSn (mp-1018047) | 0.0662 | 0.000 | 2 |
| TbGe (mp-1405) | 0.0226 | 0.000 | 2 |
| YGe (mp-9971) | 0.0054 | 0.000 | 2 |
| ErGe (mp-2264) | 0.0713 | 0.000 | 2 |
| HoGa2Pd (mp-982511) | 0.6660 | 0.000 | 3 |
| Zr2CoP (mp-29152) | 0.6652 | 0.000 | 3 |
| Hf2CoP (mp-29154) | 0.5669 | 0.000 | 3 |
| Hf2NiP (mp-5918) | 0.6531 | 0.000 | 3 |
| Ba2PtAu (mp-675690) | 0.6651 | 0.017 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points96 |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Dy_3 |
Final Energy/Atom-5.4861 eV |
Corrected Energy-21.9445 eV
-21.9445 eV = -21.9445 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 53360
- 629753
- 629770
- 42956
- 629749
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)