Final Magnetic Moment0.010 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 / Atom0.175 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.175 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. |
Density14.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPa + Tl |
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) | <0 0 1> | <0 0 1> | 129.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 307.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 123.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 340.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 281.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 123.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 173.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 184.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 173.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 281.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 217.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 246.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 259.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 108.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 238.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 151.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 340.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 303.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 173.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 43.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 174.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 340.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 238.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 281.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 307.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 184.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 173.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 184.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 216.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 184.7 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 340.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 86.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 368.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 184.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 194.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 326.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 108.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 194.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 43.3 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 304.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 61.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 326.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 326.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 303.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 86.6 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 243.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 64.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
99 | 111 | 54 | 0 | 0 | 0 |
111 | 99 | 54 | 0 | 0 | 0 |
54 | 54 | 127 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 40 | 0 |
0 | 0 | 0 | 0 | 0 | 95 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-38.7 | 44.9 | -2.6 | 0 | 0 | 0 |
44.9 | -38.7 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 10.2 | 0 | 0 | 0 |
0 | 0 | 0 | 25.2 | 0 | 0 |
0 | 0 | 0 | 0 | 25.2 | 0 |
0 | 0 | 0 | 0 | 0 | 10.6 |
Shear Modulus GV42 GPa |
Bulk Modulus KV85 GPa |
Shear Modulus GR-61 GPa |
Bulk Modulus KR84 GPa |
Shear Modulus GVRH-10 GPa |
Bulk Modulus KVRH85 GPa |
Elastic Anisotropy-8.40 |
Poisson's Ratio0.56 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1005 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0436 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0123 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0358 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0133 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2090 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3552 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3970 | 0.193 | 4 |
Yb3Ti (mp-979952) | 0.0020 | 0.478 | 2 |
SrDy3 (mp-978967) | 0.0020 | 0.212 | 2 |
La3Er (mp-972912) | 0.0011 | 0.032 | 2 |
Tb3Yb (mp-972411) | 0.0012 | 0.100 | 2 |
Dy3In (mp-20786) | 0.0020 | 0.000 | 2 |
As (mp-1096826) | 0.0109 | 0.558 | 1 |
Sc (mp-36) | 0.0088 | 0.049 | 1 |
Hg (mp-753304) | 0.0103 | 0.012 | 1 |
Th (mp-37) | 0.0057 | 0.000 | 1 |
Dy (mp-10750) | 0.0102 | 0.021 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pa Tl_d |
Final Energy/Atom-7.5516 eV |
Corrected Energy-30.2065 eV
-30.2065 eV = -30.2065 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)