Final Magnetic Moment0.001 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-0.578 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. |
Density9.52 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%)
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> | <1 1 0> | 342.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 141.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 147.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 282.2 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 256.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 142.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 282.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 114.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 201.6 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 256.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 259.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 161.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 285.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 213.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 114.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 147.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 155.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 263.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 282.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 100.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 100.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 221.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 129.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 121.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 80.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 233.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 213.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 181.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 129.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 199.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 82.0 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 181.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 282.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 82.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 233.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 181.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 263.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 342.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 181.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 82.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 80.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 78.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 207.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 233.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
108 | 113 | 78 | 0 | 0 | 0 |
113 | 108 | 78 | 0 | 0 | 0 |
78 | 78 | 86 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | -14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-92.8 | 105.5 | -11.6 | 0 | 0 | 0 |
105.5 | -92.8 | -11.6 | 0 | 0 | 0 |
-11.6 | -11.6 | 32.6 | 0 | 0 | 0 |
0 | 0 | 0 | 42.6 | 0 | 0 |
0 | 0 | 0 | 0 | 42.6 | 0 |
0 | 0 | 0 | 0 | 0 | -69.4 |
Shear Modulus GV9 GPa |
Bulk Modulus KV93 GPa |
Shear Modulus GR-17 GPa |
Bulk Modulus KR84 GPa |
Shear Modulus GVRH-4 GPa |
Bulk Modulus KVRH89 GPa |
Elastic Anisotropy-7.48 |
Poisson's Ratio0.52 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaYbF4 (mp-676247) | 0.3629 | 0.000 | 3 |
TbPrO4 (mp-769938) | 0.7010 | 0.133 | 3 |
TbCeO4 (mp-756106) | 0.5924 | 0.068 | 3 |
TbCeO4 (mp-753726) | 0.4601 | 0.074 | 3 |
LaHO (mp-28255) | 0.6507 | 0.000 | 3 |
ZrH2 (mp-24286) | 0.1254 | 0.000 | 2 |
HfH2 (mp-27731) | 0.0485 | 0.000 | 2 |
PbF2 (mp-685150) | 0.6846 | 0.003 | 2 |
TiH2 (mp-24726) | 0.4609 | 0.000 | 2 |
NdO2 (mp-1077718) | 0.0370 | 0.081 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th H |
Final Energy/Atom-5.2095 eV |
Corrected Energy-15.6284 eV
-15.6284 eV = -15.6284 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)