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-1.643 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.467 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. |
Density1.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKB5(H2O3)4 + K4B10H4O19 + H2O |
Band Gap4.049 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 114.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 107.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 114.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 107.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 229.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 214.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 229.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 131.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 131.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 229.9 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 263.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 131.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 131.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 131.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 214.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 214.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 229.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 263.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 107.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 229.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 114.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 214.1 |
SiC (mp-11714) | <1 0 1> | <1 0 -1> | 131.8 |
Au (mp-81) | <1 0 0> | <1 0 -1> | 263.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 114.9 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 178.8 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 -1> | 263.6 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 114.9 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 114.9 |
SiC (mp-8062) | <1 1 1> | <1 0 -1> | 131.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 114.9 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 229.9 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 229.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 -1> | 131.8 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 229.9 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 114.9 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 107.0 |
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 |
---|---|---|---|
H7ClO3 (mp-625171) | 0.6831 | 0.051 | 3 |
H7NO6 (mp-626529) | 0.6673 | 0.032 | 3 |
H7NO6 (mp-625948) | 0.6308 | 0.035 | 3 |
H7NO6 (mp-626112) | 0.6536 | 0.037 | 3 |
H7NO6 (mp-626066) | 0.6110 | 0.046 | 3 |
Zn3B7BrO13 (mp-659217) | 0.7470 | 0.987 | 4 |
CsH7(C2O5)2 (mp-721753) | 0.7375 | 0.059 | 4 |
GaH15N4(OF3)2 (mp-720727) | 0.7174 | 0.432 | 5 |
K2H2C2S2N2O (mp-722245) | 0.7170 | 0.091 | 6 |
AsH2C2NCl2O (mp-690847) | 0.7319 | 0.432 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv B H O |
Final Energy/Atom-5.7844 eV |
Corrected Energy-438.9516 eV
-438.9516 eV = -416.4784 eV (uncorrected energy) - 22.4733 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)