Final Magnetic Moment1.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.236 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density5.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYb2Cu2O5 + O2 + YbGeO3 + GeO2 |
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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <0 0 1> | <1 1 1> | 177.9 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 202.6 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 183.2 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 188.3 |
AlN (mp-661) | <1 1 1> | <1 -1 -1> | 223.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 209.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 174.2 |
CeO2 (mp-20194) | <1 1 1> | <1 -1 1> | 305.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 233.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 202.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 243.9 |
GaN (mp-804) | <0 0 1> | <1 -1 1> | 244.2 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 266.8 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 243.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 243.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 209.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 194.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 188.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 233.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 348.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 313.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 243.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 194.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 175.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 272.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 272.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 292.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 202.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 233.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 215.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 1> | 244.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 348.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 116.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 194.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 243.9 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 262.4 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 202.6 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 328.0 |
Te2W (mp-22693) | <0 0 1> | <1 -1 1> | 244.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 278.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 174.2 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 194.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 262.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 185.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 272.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 272.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 188.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 278.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 278.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 194.7 |
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 |
---|---|---|---|
Tm2Si2O7 (mp-18318) | 0.7342 | 0.037 | 3 |
Sm2Ge2O7 (mp-772840) | 0.7375 | 0.022 | 3 |
LiBeH3 (mp-570218) | 0.7409 | 0.000 | 3 |
Sr2Ga2O5 (mp-1020723) | 0.7228 | 0.012 | 3 |
Eu2Ge2O7 (mp-22828) | 0.7289 | 0.687 | 3 |
Dy2Cu(GeO3)4 (mp-562533) | 0.2481 | 0.001 | 4 |
Dy2Cu(GeO3)4 (mp-22196) | 0.2350 | 0.001 | 4 |
Tb2Cu(GeO3)4 (mp-10966) | 0.2236 | 0.005 | 4 |
Ho2Cu(GeO3)4 (mp-16056) | 0.2598 | 0.005 | 4 |
Er2Cu(GeO3)4 (mp-16057) | 0.2740 | 0.005 | 4 |
Na2CuH4(SO5)2 (mp-721317) | 0.7357 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Cu_pv Ge_d O |
Final Energy/Atom-6.2681 eV |
Corrected Energy-127.5218 eV
-127.5218 eV = -119.0943 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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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)