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-0.329 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.222 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. |
Density10.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW2N3 + N2 |
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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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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> | 325.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 162.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 122.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 203.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 143.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 81.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 117.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 287.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 162.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 165.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 162.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 137.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 188.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 284.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 186.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 264.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 57.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 117.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 223.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 81.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 244.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 211.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 183.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 137.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 211.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 284.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 217.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 258.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 158.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 352.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 137.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 55.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 305.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 215.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 165.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 137.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 162.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 158.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 137.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 141.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 193.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 141.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 100.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 101.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 211.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 122.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 86.3 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 203.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 117.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
590 | 164 | 164 | 0 | 0 | 0 |
164 | 276 | 261 | 0 | 0 | 0 |
164 | 261 | 276 | 0 | 0 | 0 |
0 | 0 | 0 | 272 | 0 | 0 |
0 | 0 | 0 | 0 | 137 | 0 |
0 | 0 | 0 | 0 | 0 | 137 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2 | -0.6 | -0.6 | 0 | 0 | 0 |
-0.6 | 32.9 | -30.6 | 0 | 0 | 0 |
-0.6 | -30.6 | 32.9 | 0 | 0 | 0 |
0 | 0 | 0 | 3.7 | 0 | 0 |
0 | 0 | 0 | 0 | 7.3 | 0 |
0 | 0 | 0 | 0 | 0 | 7.3 |
Shear Modulus GV146 GPa |
Bulk Modulus KV258 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR248 GPa |
Shear Modulus GVRH90 GPa |
Bulk Modulus KVRH253 GPa |
Elastic Anisotropy17.14 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2MoF6 (mp-556065) | 0.2188 | 0.074 | 3 |
TiNbO4 (mp-756350) | 0.1704 | 0.042 | 3 |
TaTiO4 (mp-760439) | 0.1648 | 0.008 | 3 |
TaRhO4 (mp-760402) | 0.2017 | 0.016 | 3 |
Sr2CaI6 (mp-756131) | 0.2123 | 0.028 | 3 |
Ta2CrNO5 (mp-782717) | 0.3395 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.3181 | 0.005 | 4 |
Ta2CrNO5 (mp-849938) | 0.3294 | 0.071 | 4 |
Ta2CrNO5 (mp-849666) | 0.3464 | 0.077 | 4 |
Ta2CrNO5 (mp-849504) | 0.3047 | 0.065 | 4 |
SnBr2 (mp-978985) | 0.1560 | 0.007 | 2 |
SnI2 (mp-978846) | 0.1410 | 0.006 | 2 |
Ti2N (mp-8282) | 0.1686 | 0.000 | 2 |
MoO2 (mp-715509) | 0.1659 | 0.000 | 2 |
ScS2 (mp-862373) | 0.1394 | 0.288 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: W_pv N |
Final Energy/Atom-9.9499 eV |
Corrected Energy-59.6994 eV
-59.6994 eV = -59.6994 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)