Final Magnetic Moment0.903 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 / Atom0.055 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density11.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi3Hg + Hg + Cd |
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*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 0.002 | 354.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.004 | 79.9 |
Al2O3 (mp-1143) | <1 1 1> | <1 0 0> | 0.010 | 111.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 1> | 0.013 | 164.7 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.016 | 197.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.023 | 279.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.025 | 299.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 1> | 0.025 | 164.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.025 | 183.5 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 0.028 | 230.6 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 0> | 0.032 | 157.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.034 | 179.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.035 | 139.8 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.036 | 74.1 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.041 | 52.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.041 | 203.8 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 1> | 0.051 | 136.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 0.052 | 65.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.057 | 131.0 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.059 | 296.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 0.060 | 288.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.063 | 259.6 |
MgF2 (mp-1249) | <0 0 1> | <1 1 0> | 0.064 | 131.0 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.064 | 179.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.064 | 39.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.066 | 139.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.067 | 139.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.068 | 129.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.074 | 299.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.074 | 74.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.075 | 315.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.078 | 129.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 0.079 | 136.2 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 0.080 | 131.0 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.081 | 52.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.086 | 315.0 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 0.087 | 230.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.088 | 219.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.089 | 166.8 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 1> | 0.094 | 263.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.095 | 99.8 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 0.098 | 136.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.100 | 222.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.104 | 222.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 1> | 0.111 | 230.6 |
LaF3 (mp-905) | <1 1 1> | <1 1 0> | 0.111 | 104.8 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 0.116 | 299.5 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 0.117 | 32.9 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.118 | 315.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.121 | 166.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
91 | 64 | 64 | 0 | 0 | 0 |
64 | 103 | 50 | 0 | 0 | 0 |
64 | 50 | 103 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 41 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
26.9 | -11.3 | -11.3 | 0 | 0 | 0 |
-11.3 | 17.5 | -1.5 | 0 | 0 | 0 |
-11.3 | -1.5 | 17.5 | 0 | 0 | 0 |
0 | 0 | 0 | 30.1 | 0 | 0 |
0 | 0 | 0 | 0 | 24.2 | 0 |
0 | 0 | 0 | 0 | 0 | 24.2 |
Shear Modulus GV31 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR73 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH73 GPa |
Elastic Anisotropy1.00 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InCuPt2 (mp-639659) | 0.0978 | 0.000 | 3 |
TiAgHg2 (mp-30341) | 0.1609 | 0.141 | 3 |
FeCuPt2 (mp-3702) | 0.2133 | 0.017 | 3 |
MnGaNi2 (mp-1066921) | 0.0087 | 0.028 | 3 |
FeNiPt2 (mp-13463) | 0.1952 | 0.000 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.3440 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3527 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3996 | 0.193 | 4 |
CsCa3 (mp-984523) | 0.0141 | 0.250 | 2 |
Hg3F (mp-982008) | 0.0085 | 0.160 | 2 |
Rb3In (mp-974982) | 0.0195 | 0.160 | 2 |
Li3Pt (mp-976322) | 0.0113 | 0.004 | 2 |
Mg3Zn (mp-1094433) | 0.0340 | 0.058 | 2 |
K (mp-972981) | 0.2254 | 0.008 | 1 |
Pr (mp-567630) | 0.2715 | 0.008 | 1 |
Sc (mp-1055932) | 0.2973 | 0.052 | 1 |
Ca (mp-45) | 0.2648 | 0.000 | 1 |
Pr (mp-1059528) | 0.2928 | 0.010 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Cd Hg |
Final Energy/Atom-2.3016 eV |
Corrected Energy-9.2064 eV
-9.2064 eV = -9.2064 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)