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-1.121 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.206 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. |
Density2.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKH3O2 + K2Se3 + H2O + K2Se2O5 + N2 |
Band Gap3.676 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 235.6 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 235.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 227.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 243.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 248.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 310.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 170.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 304.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 186.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 235.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 341.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 263.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 182.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 182.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 227.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 310.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 157.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 284.1 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 310.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 310.6 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 235.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 186.3 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 235.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 243.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 252.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 157.1 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 235.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 170.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 252.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 182.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 182.7 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 157.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 60.9 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 200.2 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 157.1 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 310.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 304.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 243.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 310.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 182.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 235.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 227.3 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 235.6 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 113.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 235.6 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 235.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 263.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 227.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 310.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 170.5 |
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 |
---|---|---|---|
FeSeBr7 (mp-607953) | 0.6929 | 0.000 | 3 |
AlSCl7 (mp-555805) | 0.6574 | 0.000 | 3 |
FeSCl7 (mp-649334) | 0.7276 | 0.000 | 3 |
AlP2I9 (mp-28046) | 0.7095 | 0.000 | 3 |
GaP2I9 (mp-29817) | 0.7078 | 0.000 | 3 |
VP2H4O9 (mp-540869) | 0.6997 | 0.011 | 4 |
KP(HO2)2 (mp-604119) | 0.6922 | 0.057 | 4 |
VPH5O7 (mp-767925) | 0.6503 | 0.061 | 4 |
VAs2H4O9 (mp-541267) | 0.6999 | 0.002 | 4 |
H3SNO3 (mp-603327) | 0.7102 | 0.025 | 4 |
NbH8N2O2F5 (mp-850868) | 0.7048 | 0.059 | 5 |
NaPH3NO3 (mp-632684) | 0.7034 | 0.000 | 5 |
K3GeH2NO3 (mp-697540) | 0.6348 | 0.000 | 5 |
Sn2H2SO5F2 (mp-696993) | 0.6249 | 0.014 | 5 |
KPH3NO3 (mp-696528) | 0.5785 | 0.000 | 5 |
KLiH4S2(NO3)2 (mp-699460) | 0.6589 | 0.053 | 6 |
YH8C2S2NO9 (mp-709428) | 0.7352 | 0.429 | 6 |
BaNaP3H3(NO2)3 (mp-866302) | 0.6964 | 0.000 | 6 |
RbLiH4S2(NO3)2 (mp-699447) | 0.7354 | 0.053 | 6 |
CsLiH4S2(NO3)2 (mp-699459) | 0.6892 | 0.053 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv H Se N O |
Final Energy/Atom-5.0932 eV |
Corrected Energy-171.4083 eV
-171.4083 eV = -162.9809 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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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)