Final Magnetic Moment4.406 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.218 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density11.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNpSb |
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 MauguinP4/mmm [123] |
Hall-P 4 2 |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 97.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 214.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 227.6 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 48.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 136.3 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 192.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 99.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 181.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 58.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 161.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 241.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 66.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 270.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 270.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 279.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 140.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 100.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 199.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 58.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 119.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 140.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 140.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 241.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 155.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 172.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 279.0 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 292.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 128.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 155.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 227.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 272.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 212.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 270.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 279.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 66.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 270.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 66.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 256.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 332.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 77.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 221.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 128.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 256.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 53.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 66.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 212.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 212.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
70 | 79 | 62 | 0 | 0 | 0 |
79 | 70 | 62 | 0 | 0 | 0 |
62 | 62 | 69 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-41.5 | 68.7 | -24.6 | 0 | 0 | 0 |
68.7 | -41.5 | -24.6 | 0 | 0 | 0 |
-24.6 | -24.6 | 59 | 0 | 0 | 0 |
0 | 0 | 0 | 54.7 | 0 | 0 |
0 | 0 | 0 | 0 | 54.7 | 0 |
0 | 0 | 0 | 0 | 0 | 55.2 |
Shear Modulus GV11 GPa |
Bulk Modulus KV68 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR66 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH67 GPa |
Elastic Anisotropy-3.77 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuGe (mp-676117) | 0.4270 | 0.008 | 3 |
Li3Si3Ag2 (mp-29165) | 0.5602 | 0.147 | 3 |
YHfMg6 (mp-1022697) | 0.5497 | 0.094 | 3 |
EuAg2Sn (mp-865192) | 0.6483 | 0.016 | 3 |
GdCdPd2 (mp-866034) | 0.6860 | 1.289 | 3 |
VFeCoGe (mp-1063914) | 0.7418 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.7418 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.7418 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.7418 | 0.186 | 4 |
TiFeCoSi (mp-998971) | 0.7418 | 0.029 | 4 |
Na3Au (mp-976765) | 0.0852 | 0.028 | 2 |
MgNi (mp-1018140) | 0.1222 | 0.046 | 2 |
Si3Os (mp-978508) | 0.0296 | 0.608 | 2 |
AlRe2 (mp-10909) | 0.1027 | 0.000 | 2 |
Ti2Pd (mp-13164) | 0.1243 | 0.000 | 2 |
Be (mp-20) | 0.5785 | 0.096 | 1 |
Cs (mp-1) | 0.6034 | 0.039 | 1 |
Hg (mp-1017981) | 0.7139 | 0.001 | 1 |
S (mp-1063988) | 0.7219 | 1.137 | 1 |
Sb (mp-7761) | 0.6132 | 0.239 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Np Sb |
Final Energy/Atom-8.7569 eV |
Corrected Energy-17.5137 eV
-17.5137 eV = -17.5137 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)