Final Magnetic Moment0.000 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-3.165 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. |
Density6.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.605 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) | <1 0 0> | <1 0 0> | 211.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 249.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 232.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 249.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 199.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 298.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 199.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 83.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 332.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 249.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 348.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 298.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 264.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 199.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 224.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 282.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 83.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 153.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 264.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 215.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 224.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 230.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.2 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 224.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 264.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 224.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 215.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 215.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 83.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 315.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 16.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 166.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 149.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 265.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 381.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 215.8 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 224.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
159 | 43 | 40 | 0 | 0 | 0 |
43 | 159 | 40 | 0 | 0 | 0 |
40 | 40 | 112 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 52 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -1.4 | -2 | 0 | 0 | 0 |
-1.4 | 7.2 | -2 | 0 | 0 | 0 |
-2 | -2 | 10.4 | 0 | 0 | 0 |
0 | 0 | 0 | 51.1 | 0 | 0 |
0 | 0 | 0 | 0 | 51.1 | 0 |
0 | 0 | 0 | 0 | 0 | 19.2 |
Shear Modulus GV39 GPa |
Bulk Modulus KV75 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR73 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH74 GPa |
Elastic Anisotropy1.30 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
U2BiN2 (mp-27468) | 0.0504 | 0.000 | 3 |
Pr2TeO2 (mp-16032) | 0.0141 | 0.000 | 3 |
Sm2TeO2 (mp-16033) | 0.0283 | 0.000 | 3 |
Gd2TeO2 (mp-16035) | 0.0317 | 0.000 | 3 |
La2TeO2 (mp-4547) | 0.0267 | 0.000 | 3 |
KLiZnS2 (mp-774907) | 0.3575 | 0.000 | 4 |
SrBiClO2 (mp-547244) | 0.4440 | 0.000 | 4 |
SrBiBrO2 (mp-552234) | 0.4360 | 0.000 | 4 |
KLiMnS2 (mp-753940) | 0.3035 | 0.000 | 4 |
BiPbClO2 (mp-23084) | 0.3226 | 0.000 | 4 |
Bi3O2 (mp-1022722) | 0.6962 | 0.127 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Te O |
Final Energy/Atom-7.3988 eV |
Corrected Energy-38.3986 eV
-38.3986 eV = -36.9941 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
|
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)