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-2.965 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. |
Density5.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.468 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.000 | 80.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.001 | 160.2 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 0.004 | 200.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.007 | 320.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.009 | 320.3 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.012 | 140.0 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.013 | 315.1 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.018 | 315.1 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.049 | 140.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.053 | 35.0 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.054 | 245.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.062 | 320.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.066 | 280.1 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.067 | 200.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.067 | 175.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.078 | 200.2 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.092 | 200.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.093 | 35.0 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.094 | 35.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.096 | 160.2 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.098 | 191.0 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 0.108 | 319.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 1> | 0.109 | 127.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.118 | 320.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.139 | 320.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.139 | 212.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.147 | 40.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.156 | 80.1 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.165 | 247.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.166 | 140.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.168 | 160.2 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.206 | 346.6 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.216 | 280.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.224 | 140.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.234 | 265.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.241 | 159.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.243 | 140.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.244 | 160.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.255 | 175.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.256 | 80.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.259 | 254.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.270 | 198.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.275 | 346.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.280 | 175.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.296 | 247.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.297 | 105.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.306 | 140.0 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.317 | 175.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.335 | 200.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.340 | 200.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
597 | 176 | 176 | 0 | 0 | 0 |
176 | 484 | 33 | 0 | 0 | 0 |
176 | 33 | 484 | 0 | 0 | 0 |
0 | 0 | 0 | 78 | 0 | 0 |
0 | 0 | 0 | 0 | 140 | 0 |
0 | 0 | 0 | 0 | 0 | 140 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.1 | -0.7 | -0.7 | 0 | 0 | 0 |
-0.7 | 2.3 | 0.1 | 0 | 0 | 0 |
-0.7 | 0.1 | 2.3 | 0 | 0 | 0 |
0 | 0 | 0 | 12.8 | 0 | 0 |
0 | 0 | 0 | 0 | 7.2 | 0 |
0 | 0 | 0 | 0 | 0 | 7.2 |
Shear Modulus GV150 GPa |
Bulk Modulus KV259 GPa |
Shear Modulus GR132 GPa |
Bulk Modulus KR245 GPa |
Shear Modulus GVRH141 GPa |
Bulk Modulus KVRH252 GPa |
Elastic Anisotropy0.74 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrBiO4 (mp-775434) | 0.1221 | 0.052 | 3 |
GdAsO4 (mp-776200) | 0.1509 | 0.000 | 3 |
TbAsO4 (mp-3248) | 0.1559 | 0.000 | 3 |
SmAsO4 (mp-12929) | 0.1274 | 0.000 | 3 |
TaBO4 (mp-4624) | 0.0468 | 0.000 | 3 |
CaU(PO4)2 (mp-9360) | 0.5150 | 0.000 | 4 |
Cr2AgBiO8 (mp-565669) | 0.5167 | 0.011 | 4 |
SrP2(HO)4 (mp-24297) | 0.5515 | 0.014 | 4 |
P2H4PbO4 (mp-24298) | 0.5709 | 0.048 | 4 |
Ca2BAsO8 (mp-1095596) | 0.5133 | 0.242 | 4 |
TlCl2 (mp-27205) | 0.5321 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.4451 | 0.000 | 2 |
InI2 (mp-29312) | 0.4660 | 0.000 | 2 |
InBr2 (mp-568108) | 0.4323 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.4548 | 0.000 | 2 |
DyZr9Si9PO40 (mp-686636) | 0.3661 | 0.011 | 5 |
YZr5Si5PO24 (mp-532768) | 0.3672 | 0.014 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.5436 | 0.000 | 5 |
YbZr7Si7PO32 (mp-690946) | 0.4306 | 0.019 | 5 |
ErZr11Si11PO48 (mp-690951) | 0.3463 | 0.008 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv B O |
Final Energy/Atom-8.5922 eV |
Corrected Energy-108.6028 eV
Uncorrected energy = -103.1068 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -108.6028 eV
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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)