Final Magnetic Moment0.002 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 / Atom-0.384 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.000 | 72.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.001 | 163.9 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.003 | 67.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.004 | 145.7 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 0.006 | 273.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.007 | 92.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.009 | 18.2 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.009 | 93.9 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.009 | 270.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.010 | 163.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.010 | 72.9 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.014 | 255.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.018 | 145.7 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.018 | 260.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.019 | 195.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.022 | 163.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.024 | 127.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.030 | 273.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.034 | 130.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.035 | 127.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.035 | 36.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.036 | 145.7 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.040 | 325.7 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.044 | 163.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 0.051 | 202.9 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.052 | 163.9 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 0.054 | 260.6 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.055 | 325.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.055 | 163.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.056 | 281.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.060 | 195.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.064 | 291.4 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.069 | 184.2 |
WSe2 (mp-1821) | <1 1 1> | <1 0 0> | 0.071 | 260.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.074 | 67.6 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.081 | 346.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.090 | 145.7 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.090 | 260.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.093 | 255.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.100 | 309.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.103 | 72.9 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.105 | 325.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.116 | 273.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.117 | 276.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.118 | 276.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.122 | 291.4 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 0.122 | 163.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.124 | 65.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.127 | 309.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.128 | 182.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
33 | 10 | 9 | 0 | 0 | 0 |
10 | 33 | 9 | 0 | 0 | 0 |
9 | 9 | 23 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
35.8 | -8 | -10.5 | 0 | 0 | 0 |
-8 | 35.8 | -10.5 | 0 | 0 | 0 |
-10.5 | -10.5 | 50.8 | 0 | 0 | 0 |
0 | 0 | 0 | 115.3 | 0 | 0 |
0 | 0 | 0 | 0 | 115.3 | 0 |
0 | 0 | 0 | 0 | 0 | 104.6 |
Shear Modulus GV9 GPa |
Bulk Modulus KV16 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR16 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH16 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaI2 (mp-23194) | 0.2223 | 0.000 | 2 |
Ba2Cd (mp-8093) | 0.0775 | 0.000 | 2 |
NdI2 (mp-28753) | 0.3736 | 0.000 | 2 |
Ba2Zn (mp-1018178) | 0.0466 | 0.000 | 2 |
Sr2Mg (mp-1097933) | 0.2838 | 0.026 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Hg |
Final Energy/Atom-1.7645 eV |
Corrected Energy-5.2936 eV
-5.2936 eV = -5.2936 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)