Final Magnetic Moment0.002 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-2.789 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2B5ClO9 + H2O |
Band Gap5.243 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 220.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 217.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 72.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 131.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 220.1 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 206.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 290.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 217.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 131.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 217.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 131.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 290.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 217.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 290.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 217.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 290.5 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 103.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 263.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 150.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 290.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 290.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 131.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 293.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 290.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 290.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 103.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 145.2 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 150.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 150.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 217.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 220.1 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 217.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 131.7 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 150.7 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 263.4 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 263.4 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 290.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 217.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 131.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 290.5 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 217.9 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 217.9 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 290.5 |
SiC (mp-11714) | <1 1 1> | <1 1 1> | 167.4 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 217.9 |
C (mp-48) | <0 0 1> | <0 1 0> | 73.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 290.5 |
C (mp-48) | <1 1 1> | <0 1 0> | 293.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 131.7 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 217.9 |
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 |
---|---|---|---|
Sm3B5O12 (mp-780265) | 0.7196 | 0.079 | 3 |
La3B5O12 (mp-779571) | 0.7102 | 0.067 | 3 |
Bi3B5O12 (mp-23549) | 0.7225 | 0.000 | 3 |
AgBO2 (mp-559803) | 0.6184 | 0.010 | 3 |
Ca(BO2)2 (mp-556826) | 0.7235 | 0.017 | 3 |
CaB3H5O8 (mp-705495) | 0.5456 | 0.014 | 4 |
CaB3H3O7 (mp-722262) | 0.6049 | 0.000 | 4 |
CaB3H5O8 (mp-560899) | 0.5621 | 0.010 | 4 |
BaBi2(B2O5)2 (mp-560550) | 0.5917 | 0.000 | 4 |
Na2B5H3O10 (mp-720312) | 0.5730 | 0.003 | 4 |
Ca2SiB5H5O14 (mp-850516) | 0.5703 | 0.002 | 5 |
NaCaB5H8O13 (mp-705528) | 0.5582 | 0.010 | 5 |
NaCa2B9(H2O5)4 (mp-722342) | 0.5454 | 0.006 | 5 |
Ca2B5H2ClO10 (mp-721300) | 0.2776 | 0.008 | 5 |
Ca2B5H2ClO10 (mp-24595) | 0.5521 | 0.004 | 5 |
NaLiSiB3HO8 (mp-558267) | 0.6816 | 0.000 | 6 |
K2UH6C2SO13 (mp-766416) | 0.7483 | 0.031 | 6 |
SrCaB5H2ClO10 (mp-24705) | 0.4389 | 0.010 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv B H Cl O |
Final Energy/Atom-7.1693 eV |
Corrected Energy-300.8195 eV
-300.8195 eV = -286.7737 eV (uncorrected energy) - 14.0458 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)