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-0.300 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKSnSb + KSb |
Band Gap0.239 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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 1 0> | <0 1 0> | 245.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 265.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 265.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 303.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 265.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 265.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 247.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 265.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 245.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 340.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 247.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 340.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 245.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 163.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 303.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 340.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 340.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 265.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 163.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 303.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 340.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 295.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 265.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 243.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 303.0 |
CeO2 (mp-20194) | <1 1 1> | <1 -1 -1> | 253.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 163.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 340.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 245.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 163.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 163.9 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 163.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 151.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 227.2 |
GaSe (mp-1943) | <0 0 1> | <1 -1 -1> | 126.5 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 265.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 303.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 340.8 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 245.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 189.4 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 245.9 |
SiC (mp-7631) | <1 0 1> | <0 1 -1> | 243.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 340.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 340.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 265.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 265.1 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 245.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 265.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 303.0 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 245.9 |
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 |
---|---|---|---|
Pr3RuCl3 (mp-639135) | 0.4788 | 0.000 | 3 |
Si2Ni5P3 (mp-649521) | 0.6045 | 0.051 | 3 |
K4(TiTe3)3 (mp-30280) | 0.5723 | 0.000 | 3 |
Rb3Ti3Te11 (mp-505639) | 0.5346 | 0.000 | 3 |
Rb3Ti3Te11 (mp-580680) | 0.5417 | 0.000 | 3 |
TiTlCuTe3 (mp-9344) | 0.6997 | 0.000 | 4 |
RbHfAgTe3 (mp-9780) | 0.7275 | 0.000 | 4 |
AgTe (mp-568761) | 0.6057 | 0.000 | 2 |
Mg2Si3 (mp-1073012) | 0.5600 | 0.205 | 2 |
Mg2Si3 (mp-1073134) | 0.6254 | 0.225 | 2 |
Mg2Si3 (mp-1073199) | 0.6198 | 0.220 | 2 |
Mg2Si3 (mp-1073438) | 0.5929 | 0.263 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sn_d Sb |
Final Energy/Atom-3.1160 eV |
Corrected Energy-44.7758 eV
Uncorrected energy = -43.6238 eV
Composition-based energy adjustment (-0.192 eV/atom x 6.0 atoms) = -1.1520 eV
Corrected energy = -44.7758 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)