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-1.734 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. |
Density2.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.767 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 [1] |
HallP 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 232.4 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 192.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 174.3 |
GaAs (mp-2534) | <1 0 0> | <1 -1 0> | 257.8 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 -1> | 280.6 |
AlN (mp-661) | <1 0 1> | <1 -1 -1> | 280.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 59.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 178.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 298.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 174.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 298.1 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 207.9 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 -1> | 280.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 290.5 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 0> | 257.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 246.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 174.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 277.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 238.5 |
CdS (mp-672) | <1 1 1> | <1 -1 0> | 257.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 241.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 0> | 257.8 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 257.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 174.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 290.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 161.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 290.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 250.6 |
Te2Mo (mp-602) | <1 1 1> | <0 1 1> | 277.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 241.5 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 241.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 174.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 177.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 236.1 |
BN (mp-984) | <1 0 0> | <0 1 1> | 138.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 174.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 290.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 232.4 |
Al (mp-134) | <1 0 0> | <1 -1 0> | 257.8 |
MoS2 (mp-1434) | <0 0 1> | <1 -1 -1> | 280.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 -1> | 192.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 -1 -1> | 280.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 290.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 -1> | 288.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 161.0 |
TeO2 (mp-2125) | <0 1 0> | <1 -1 -1> | 280.6 |
TeO2 (mp-2125) | <1 0 0> | <1 -1 -1> | 280.6 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 232.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 -1 -1> | 280.6 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 232.4 |
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 |
---|---|---|---|
Rb14Si10O17 (mp-680306) | 0.7166 | 0.002 | 3 |
BaAsHO4 (mp-23810) | 0.6358 | 0.000 | 4 |
KHSeO4 (mp-707536) | 0.6260 | 0.000 | 4 |
BaPHO4 (mp-698163) | 0.6252 | 0.001 | 4 |
HSeNO4 (mp-696797) | 0.5926 | 1.026 | 4 |
SrPHO4 (mp-735022) | 0.6124 | 0.001 | 4 |
KPHO3F (mp-758619) | 0.4673 | 0.000 | 5 |
K4PH5S3O16 (mp-677192) | 0.2479 | 0.000 | 5 |
K4LiH3(SO4)4 (mp-709186) | 0.4986 | 0.000 | 5 |
K4AsH5S3O16 (mp-557941) | 0.3356 | 0.000 | 5 |
K4PH5Se3O16 (mp-677734) | 0.1206 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv P H Se O |
Final Energy/Atom-5.3368 eV |
Corrected Energy-166.0036 eV
-166.0036 eV = -154.7669 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)