Final Magnetic Moment0.004 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-0.723 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. |
Density5.85 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*
|
SubclassificationESFD†
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Crossing TypePoint
|
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 1 1> | 286.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 224.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 155.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 195.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 220.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 207.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 262.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 328.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 138.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 286.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 164.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 164.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 242.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 97.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 121.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 146.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 148.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 244.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 286.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 294.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 328.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 164.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 293.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 155.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 163.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 111.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 294.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 295.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 259.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 138.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 286.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 111.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 328.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 269.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 259.4 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 259.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 69.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 111.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 294.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 111.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 295.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 296.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
460 | 134 | 134 | 0 | 0 | 0 |
134 | 555 | 101 | 0 | 0 | 0 |
134 | 101 | 555 | 0 | 0 | 0 |
0 | 0 | 0 | 182 | 0 | 0 |
0 | 0 | 0 | 0 | 210 | 0 |
0 | 0 | 0 | 0 | 0 | 210 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.5 | -0.5 | -0.5 | 0 | 0 | 0 |
-0.5 | 2 | -0.2 | 0 | 0 | 0 |
-0.5 | -0.2 | 2 | 0 | 0 | 0 |
0 | 0 | 0 | 5.5 | 0 | 0 |
0 | 0 | 0 | 0 | 4.8 | 0 |
0 | 0 | 0 | 0 | 0 | 4.8 |
Shear Modulus GV201 GPa |
Bulk Modulus KV256 GPa |
Shear Modulus GR198 GPa |
Bulk Modulus KR256 GPa |
Shear Modulus GVRH199 GPa |
Bulk Modulus KVRH256 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ti2ReB2 (mp-10136) | 0.1129 | 0.000 | 3 |
Nb(BMo)2 (mp-1079120) | 0.1548 | 0.100 | 3 |
Nb2CrB2 (mp-1079560) | 0.2076 | 0.000 | 3 |
Ta(BMo)2 (mp-1079659) | 0.1362 | 0.075 | 3 |
Mn(BMo)2 (mp-1092278) | 0.2058 | 0.000 | 3 |
Th3Si2 (mp-1079146) | 0.1233 | 0.000 | 2 |
Be2Nb3 (mp-11272) | 0.1752 | 0.000 | 2 |
Ta3B2 (mp-13415) | 0.1147 | 0.000 | 2 |
Ta3Be2 (mp-1078957) | 0.1844 | 0.000 | 2 |
B2Mo3 (mp-1079053) | 0.1683 | 0.031 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv B |
Final Energy/Atom-8.8448 eV |
Corrected Energy-88.4479 eV
-88.4479 eV = -88.4479 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)