Final Magnetic Moment0.004 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 / Atom0.014 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density13.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTl + Hf |
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.
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 123.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 205.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 282.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 131.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 94.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 207.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 320.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 225.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 282.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 169.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 37.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 164.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 188.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 225.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 150.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 135.5 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 244.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 150.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 320.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 263.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 246.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 169.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 316.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 164.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 244.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 287.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 164.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 328.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 169.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 150.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 246.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 328.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 205.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.7 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 305.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 246.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 316.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 205.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 316.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 226.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 135.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 169.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 123.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 56.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 316.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 94.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 150.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 225.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
148 | 64 | 75 | 0 | 0 | 0 |
64 | 148 | 75 | 0 | 0 | 0 |
75 | 75 | 173 | 0 | 0 | 0 |
0 | 0 | 0 | 66 | 0 | 0 |
0 | 0 | 0 | 0 | 66 | 0 |
0 | 0 | 0 | 0 | 0 | 80 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.4 | -2.6 | -3 | 0 | 0 | 0 |
-2.6 | 9.4 | -3 | 0 | 0 | 0 |
-3 | -3 | 8.3 | 0 | 0 | 0 |
0 | 0 | 0 | 15.3 | 0 | 0 |
0 | 0 | 0 | 0 | 15.3 | 0 |
0 | 0 | 0 | 0 | 0 | 12.5 |
Shear Modulus GV59 GPa |
Bulk Modulus KV100 GPa |
Shear Modulus GR55 GPa |
Bulk Modulus KR99 GPa |
Shear Modulus GVRH57 GPa |
Bulk Modulus KVRH99 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.1653 | 0.080 | 3 |
ZnCu2Ni (mp-30593) | 0.4371 | 0.005 | 3 |
MnGaFe2 (mp-1065753) | 0.1931 | 0.053 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.4606 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4861 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.5200 | 0.193 | 4 |
Mn3Zn (mp-973181) | 0.0035 | 0.215 | 2 |
Ti3Ga (mp-972069) | 0.0001 | 0.012 | 2 |
TlAu3 (mp-978969) | 0.0003 | 0.095 | 2 |
PuIn (mp-21468) | 0.0070 | 0.000 | 2 |
Re3Ge (mp-974445) | 0.0035 | 0.384 | 2 |
Na (mp-974920) | 0.2232 | 0.002 | 1 |
Rb (mp-975519) | 0.1496 | 0.017 | 1 |
Ba (mp-1058581) | 0.2525 | 0.019 | 1 |
Tl (mp-151) | 0.2351 | 0.010 | 1 |
In (mp-1055994) | 0.1273 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Tl_d |
Final Energy/Atom-8.0447 eV |
Corrected Energy-32.1789 eV
-32.1789 eV = -32.1789 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)