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-1.639 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.195 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2O + K2CO3 |
Band Gap1.796 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 MauguinI4 [82] |
HallI 4 |
Point Group4 |
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) | <1 0 0> | <0 0 1> | 279.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 167.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 289.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 57.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 122.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 173.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 279.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 204.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 289.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 138.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 81.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 160.9 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 207.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 167.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 286.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 122.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 327.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 81.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 231.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 57.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 327.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 173.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 122.8 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 160.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 327.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 279.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 122.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 204.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 163.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 289.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 279.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 241.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 160.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 223.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 160.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 276.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 223.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 204.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 289.5 |
BN (mp-984) | <0 0 1> | <1 1 1> | 241.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 286.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 279.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 122.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 122.8 |
MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 115.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 279.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 81.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 231.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 173.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 245.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs4CO4 (mp-645330) | 0.4530 | 0.230 | 3 |
K4CO4 (mp-551561) | 0.3997 | 0.189 | 3 |
FePCl8 (mp-540760) | 0.4580 | 0.000 | 3 |
Cs4CO4 (mp-561834) | 0.4090 | 0.210 | 3 |
VOF3 (mp-764269) | 0.4520 | 0.025 | 3 |
NdHSO5 (mp-23831) | 0.5934 | 0.000 | 4 |
CeHSO5 (mp-510452) | 0.5837 | 0.031 | 4 |
H4NClO4 (mp-698084) | 0.5022 | 0.350 | 4 |
PHOF2 (mp-698060) | 0.5720 | 0.011 | 4 |
SmHSO5 (mp-1005754) | 0.5972 | 0.000 | 4 |
Si3Cl8 (mp-27189) | 0.5548 | 0.016 | 2 |
SiCl2 (mp-29174) | 0.5545 | 0.061 | 2 |
SiI2 (mp-541053) | 0.5319 | 0.026 | 2 |
VCl4 (mp-570763) | 0.5210 | 0.004 | 2 |
Ge3Cl8 (mp-29688) | 0.5325 | 0.028 | 2 |
H24C8S(NO2)2 (mp-707249) | 0.6780 | 0.143 | 5 |
PH4N(OF)2 (mp-706976) | 0.6544 | 0.000 | 5 |
H10C3NClO4 (mp-554570) | 0.6651 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.6629 | 0.554 | 5 |
AgH4WS4N (mp-643431) | 0.5848 | 0.020 | 5 |
BH11C4NClF4 (mp-559235) | 0.6990 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.6966 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv C O |
Final Energy/Atom-5.0452 eV |
Corrected Energy-48.1545 eV
Uncorrected energy = -45.4065 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -48.1545 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)