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-0.694 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. |
Density11.90 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 MauguinP4/mbm [127] |
Hall-P 4 2ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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 1> | <1 0 1> | 231.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 256.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 231.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 205.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 112.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 225.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 238.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 256.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 112.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 337.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 238.7 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 63.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 238.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 112.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 238.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 238.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 288.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 112.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 291.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 187.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 291.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 173.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 112.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 231.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 256.7 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 317.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 318.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 106.1 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 254.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 256.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 231.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 212.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 185.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 112.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 150.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 53.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 231.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 256.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 132.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 51.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 185.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 212.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 185.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 238.7 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 190.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 205.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 238.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 262.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 205.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
195 | 87 | 87 | 0 | 0 | 0 |
87 | 252 | 61 | 0 | 0 | 0 |
87 | 61 | 252 | 0 | 0 | 0 |
0 | 0 | 0 | 75 | 0 | 0 |
0 | 0 | 0 | 0 | 99 | 0 |
0 | 0 | 0 | 0 | 0 | 99 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -1.9 | -1.9 | -0.0 | 0 | 0 |
-1.9 | 4.7 | -0.5 | -0.0 | 0 | 0 |
-1.9 | -0.5 | 4.7 | 0.0 | 0 | 0 |
0 | -0.0 | 0.0 | 13.3 | 0 | 0 |
0 | 0 | 0 | 0 | 10.1 | 0 |
0 | 0 | 0 | 0 | 0 | 10.1 |
Shear Modulus GV86 GPa |
Bulk Modulus KV130 GPa |
Shear Modulus GR82 GPa |
Bulk Modulus KR129 GPa |
Shear Modulus GVRH84 GPa |
Bulk Modulus KVRH129 GPa |
Elastic Anisotropy0.22 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Pu2SnPd2 (mp-640044) | 0.1936 | 0.670 | 3 |
Nd2InRh2 (mp-646420) | 0.1567 | 0.020 | 3 |
Np2InNi2 (mp-20091) | 0.1828 | 0.110 | 3 |
Tb2MgPd2 (mp-16652) | 0.1552 | 0.007 | 3 |
La2InRh2 (mp-20907) | 0.1282 | 0.005 | 3 |
Ta3Ga2 (mp-16756) | 0.2413 | 0.000 | 2 |
Dy3Pd2 (mp-12543) | 0.2027 | 0.000 | 2 |
Ho3Pd2 (mp-12544) | 0.2152 | 0.007 | 2 |
Nb3Si2 (mp-1078996) | 0.1313 | 0.022 | 2 |
Gd3Pd2 (mp-22077) | 0.2135 | 0.013 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Ge_d |
Final Energy/Atom-8.5179 eV |
Corrected Energy-85.1795 eV
-85.1795 eV = -85.1795 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)