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 OrderingNon-magnetic |
Formation Energy / Atom-0.349 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density14.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiAu3 |
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.
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) | <0 0 1> | <1 0 0> | 271.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 226.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 188.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 192.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 135.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 371.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 145.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 135.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 290.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 80.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 258.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 305.5 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 202.6 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 151.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 169.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 303.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 274.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 135.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 101.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 80.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 225.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 135.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 161.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 80.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 135.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 290.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 67.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 253.2 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 240.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 67.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 288.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 210.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 263.1 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 188.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 210.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 145.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 225.5 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 202.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 96.9 |
BN (mp-984) | <1 0 1> | <1 1 0> | 144.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 339.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 323.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 300.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 240.0 |
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 |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.6395 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.6665 | 0.057 | 4 |
Pu3Al (mp-20130) | 0.0272 | 0.778 | 2 |
Sm3Hg (mp-978795) | 0.0040 | 0.008 | 2 |
Rb3Tm (mp-974745) | 0.0014 | 0.621 | 2 |
Zr3Zn (mp-972088) | 0.0198 | 0.019 | 2 |
Ni3S (mp-976809) | 0.0279 | 0.379 | 2 |
Cr8Ni50Mo17 (mp-766895) | 0.6417 | 0.027 | 3 |
ZnCu2Ni (mp-30593) | 0.3511 | 0.002 | 3 |
GaCo2Ni (mp-20551) | 0.2012 | 0.086 | 3 |
Cr7Ni20Mo3 (mp-768498) | 0.6238 | 0.006 | 3 |
Cr11Ni40Mo9 (mp-771746) | 0.6469 | 0.029 | 3 |
Na (mp-974920) | 0.1018 | 0.003 | 1 |
Rb (mp-975519) | 0.2273 | 0.003 | 1 |
Sn (mp-623511) | 0.1471 | 0.067 | 1 |
In (mp-85) | 0.0580 | 0.000 | 1 |
Tl (mp-151) | 0.0789 | 0.019 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Au |
Final Energy/Atom-3.2821 eV |
Corrected Energy-13.1282 eV
-13.1282 eV = -13.1282 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)