Final Magnetic Moment-0.011 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.101 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density2.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiZn + Li |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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) | <0 0 1> | <0 0 1> | 222.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 191.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 266.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 47.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 233.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 79.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 286.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 184.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 295.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 79.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 175.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 258.6 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 149.3 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 184.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 79.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 159.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 295.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 141.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 350.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 258.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 295.6 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 295.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 94.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 127.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 222.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 206.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 15.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 143.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 79.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 47.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 233.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 66.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 143.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 238.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 266.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 166.7 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 221.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 147.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 47.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 238.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 206.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 282.9 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 141.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 100.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 206.9 |
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 |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.6015 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.6361 | 0.057 | 4 |
Pm3Zn (mp-982373) | 0.0022 | 0.072 | 2 |
Pu3Al (mp-20130) | 0.0188 | 0.778 | 2 |
TlSn (mp-2556) | 0.0103 | 0.049 | 2 |
LiAg (mp-1018026) | 0.0102 | 0.000 | 2 |
Ni3S (mp-976809) | 0.0180 | 0.379 | 2 |
Cr8Ni50Mo17 (mp-766895) | 0.6114 | 0.027 | 3 |
ZnCu2Ni (mp-30593) | 0.3052 | 0.002 | 3 |
GaCo2Ni (mp-20551) | 0.2471 | 0.086 | 3 |
Cr7Ni20Mo3 (mp-768498) | 0.5884 | 0.006 | 3 |
Cr11Ni40Mo9 (mp-771746) | 0.6109 | 0.029 | 3 |
Na (mp-974920) | 0.1477 | 0.003 | 1 |
Rb (mp-975519) | 0.2733 | 0.003 | 1 |
Sn (mp-623511) | 0.1855 | 0.067 | 1 |
In (mp-85) | 0.0120 | 0.000 | 1 |
Tl (mp-151) | 0.1249 | 0.019 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Zn |
Final Energy/Atom-1.8506 eV |
Corrected Energy-7.4025 eV
-7.4025 eV = -7.4025 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)