Final Magnetic Moment0.001 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-0.123 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density6.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiIn3 |
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 |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 127.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 100.6 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 63.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 140.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 301.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 301.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 161.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 201.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 100.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 221.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 301.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 299.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 40.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 261.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 261.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 40.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 169.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 169.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 161.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 254.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 140.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 234.6 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 252.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 296.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 281.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 342.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 296.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 169.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 80.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 254.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 296.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 296.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 322.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 212.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 261.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 40.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 201.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 100.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 179.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 322.0 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 179.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 127.2 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 296.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 100.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 328.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 140.8 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 1> | 140.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 322.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 296.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.0987 | 0.080 | 3 |
ZnCu2Ni (mp-30593) | 0.1745 | 0.005 | 3 |
Cr11Ni40Mo9 (mp-771746) | 0.2520 | 0.031 | 3 |
MnGaFe2 (mp-1065753) | 0.0713 | 0.053 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2394 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3316 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3779 | 0.193 | 4 |
MgPb3 (mp-976824) | 0.0173 | 0.030 | 2 |
Nd3Hg (mp-976417) | 0.0113 | 0.081 | 2 |
Nd3Cr (mp-976410) | 0.0138 | 0.367 | 2 |
Al3Tc (mp-867347) | 0.0145 | 0.058 | 2 |
Zn3Sn (mp-971950) | 0.0138 | 0.120 | 2 |
In (mp-85) | 0.0473 | 0.037 | 1 |
Na (mp-974920) | 0.0421 | 0.002 | 1 |
Rb (mp-975519) | 0.1143 | 0.017 | 1 |
Tl (mp-151) | 0.0312 | 0.010 | 1 |
Sn (mp-623511) | 0.0673 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv In_d |
Final Energy/Atom-2.6640 eV |
Corrected Energy-10.6560 eV
-10.6560 eV = -10.6560 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)