Final Magnetic Moment0.891 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.009 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density10.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi3Hg + Hg |
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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.000 | 157.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.015 | 120.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.019 | 70.7 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.023 | 141.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.024 | 50.0 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.025 | 120.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.026 | 99.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.027 | 199.9 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 0.037 | 106.0 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.038 | 141.3 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.038 | 120.5 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.039 | 166.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.043 | 120.5 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 0.053 | 259.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.054 | 141.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 0.054 | 155.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.054 | 99.9 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.062 | 120.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.064 | 194.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.066 | 166.9 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.069 | 77.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.070 | 222.5 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.075 | 162.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.086 | 141.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.086 | 99.9 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 0.087 | 262.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 0.089 | 233.4 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 0.089 | 250.4 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.093 | 75.0 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.098 | 93.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.100 | 99.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.110 | 194.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.113 | 259.6 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 0.127 | 174.9 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.127 | 157.6 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 0.135 | 264.5 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 1> | 0.139 | 295.6 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 0.145 | 247.3 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 0.152 | 287.3 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.155 | 120.5 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.159 | 187.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.160 | 99.9 |
C (mp-66) | <1 0 0> | <1 0 1> | 0.175 | 77.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.176 | 120.5 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 1> | 0.182 | 140.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.191 | 141.3 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.203 | 176.2 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.214 | 75.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 0.219 | 31.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.223 | 74.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
170 | 53 | 87 | 0 | 0 | 0 |
53 | 170 | 87 | 0 | 0 | 0 |
87 | 87 | 142 | 0 | 0 | 0 |
0 | 0 | 0 | 75 | 0 | 0 |
0 | 0 | 0 | 0 | 75 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.6 | 0 | -5.3 | 0 | 0 | 0 |
0 | 8.6 | -5.3 | 0 | 0 | 0 |
-5.3 | -5.3 | 13.6 | 0 | 0 | 0 |
0 | 0 | 0 | 13.3 | 0 | 0 |
0 | 0 | 0 | 0 | 13.3 | 0 |
0 | 0 | 0 | 0 | 0 | 31.3 |
Shear Modulus GV53 GPa |
Bulk Modulus KV104 GPa |
Shear Modulus GR44 GPa |
Bulk Modulus KR104 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH104 GPa |
Elastic Anisotropy1.03 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InCuPt2 (mp-639659) | 0.1020 | 0.000 | 3 |
TiAgHg2 (mp-30341) | 0.0389 | 0.141 | 3 |
CrCoPt2 (mp-570863) | 0.1897 | 0.000 | 3 |
MnGaNi2 (mp-1066921) | 0.1913 | 0.305 | 3 |
FeNiPt2 (mp-13463) | 0.0046 | 0.227 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1963 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2838 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3375 | 0.193 | 4 |
SiRh3 (mp-978552) | 0.0264 | 0.190 | 2 |
Li3Pd (mp-976281) | 0.0278 | 0.003 | 2 |
Rb3Ti (mp-974795) | 0.0001 | 0.900 | 2 |
NbIr (mp-1359) | 0.0233 | 0.000 | 2 |
NbRh (mp-1963) | 0.0024 | 0.000 | 2 |
Ce (mp-567332) | 0.1701 | 0.000 | 1 |
Pr (mp-567630) | 0.1160 | 0.008 | 1 |
Sc (mp-1055932) | 0.1497 | 0.052 | 1 |
Ca (mp-45) | 0.0651 | 0.001 | 1 |
Rb (mp-12628) | 0.1996 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Hg |
Final Energy/Atom-4.1085 eV |
Corrected Energy-8.2170 eV
-8.2170 eV = -8.2170 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)