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-2.101 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density4.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa(HO)2 |
Band Gap4.256 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 |
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) | <0 0 1> | <0 0 1> | 233.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 233.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 319.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 175.2 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 302.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 262.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 226.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 108.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 216.8 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 296.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 108.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 262.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 226.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 226.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 302.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 319.4 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 226.7 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 128.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 292.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 262.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 262.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 191.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 175.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 319.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 175.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 175.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 256.5 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 302.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 233.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 175.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 319.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 175.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 191.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 233.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 255.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 226.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 233.6 |
Mg (mp-153) | <1 1 1> | <1 1 -1> | 296.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 319.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 233.6 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 226.7 |
Al (mp-134) | <1 1 0> | <0 1 1> | 259.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 175.2 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 319.4 |
PbS (mp-21276) | <1 0 0> | <1 1 -1> | 296.9 |
PbS (mp-21276) | <1 1 0> | <1 0 -1> | 151.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 302.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 128.3 |
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 |
---|---|---|---|
Ba(HO)2 (mp-699501) | 0.5520 | 0.012 | 3 |
Ba(HO)2 (mp-626725) | 0.4526 | 0.024 | 3 |
Ba(HO)2 (mp-627029) | 0.3982 | 0.046 | 3 |
Ba(HO)2 (mp-626973) | 0.5599 | 0.000 | 3 |
TlHO (mp-626690) | 0.5455 | 0.086 | 3 |
BaHBrO (mp-643036) | 0.7321 | 0.000 | 4 |
NdH2ClO2 (mp-24124) | 0.7061 | 0.000 | 4 |
TlMo2Cl7O2 (mp-566031) | 0.7259 | 0.021 | 4 |
ReNCl4O3 (mp-647116) | 0.7294 | 0.004 | 4 |
NaAl(H2N)4 (mp-740733) | 0.5420 | 0.709 | 4 |
OF3 (mp-974002) | 0.6951 | 0.207 | 2 |
SCl2 (mp-28128) | 0.6857 | 0.053 | 2 |
CoH4C4(NCl2)2 (mp-709540) | 0.6668 | 1.201 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv H O |
Final Energy/Atom-5.4789 eV |
Corrected Energy-230.3936 eV
-230.3936 eV = -219.1569 eV (uncorrected energy) - 11.2366 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)