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-0.813 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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 ToHo3Ge4 + Ho11Ge10 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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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 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
150 | 35 | 71 | 0 | 0 | 0 |
35 | 186 | 20 | 0 | 0 | 0 |
71 | 20 | 147 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 95 | 0 |
0 | 0 | 0 | 0 | 0 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.9 | -1.2 | -4.1 | 0 | 0 | 0 |
-1.2 | 5.6 | -0.2 | 0 | 0 | 0 |
-4.1 | -0.2 | 8.8 | 0 | 0 | 0 |
0 | 0 | 0 | 30.4 | 0 | 0 |
0 | 0 | 0 | 0 | 10.5 | 0 |
0 | 0 | 0 | 0 | 0 | 20.7 |
Shear Modulus GV59 GPa |
Bulk Modulus KV82 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR81 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH82 GPa |
Elastic Anisotropy0.92 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.5137 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.5849 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.5822 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.4906 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.6969 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.5283 | 0.106 | 4 |
YGe (mp-9971) | 0.0412 | 0.004 | 2 |
DyGe (mp-20122) | 0.0390 | 0.000 | 2 |
TmGe (mp-998911) | 0.0411 | 0.025 | 2 |
TbGe (mp-1405) | 0.0458 | 0.000 | 2 |
ErGe (mp-2264) | 0.0183 | 0.020 | 2 |
Si (mp-1001113) | 0.6374 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Ge_d |
Final Energy/Atom-5.4127 eV |
Corrected Energy-21.6509 eV
-21.6509 eV = -21.6509 eV (uncorrected energy)
|
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)