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-1.290 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.481 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. |
Density1.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKHO + LiHO |
Band Gap2.864 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/m [11] |
Hall-P 2yb |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 145.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 156.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 124.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 291.0 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 54.1 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 145.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 244.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 54.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 48.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 216.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 216.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 325.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 291.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 162.3 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 108.2 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 312.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 291.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 203.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 251.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 162.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 94.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 282.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 249.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 282.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 188.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 203.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 291.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 251.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 282.5 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 208.4 |
BN (mp-984) | <0 0 1> | <0 1 1> | 104.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 282.5 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 255.8 |
BN (mp-984) | <1 1 0> | <0 1 1> | 260.4 |
BN (mp-984) | <1 1 1> | <1 1 0> | 174.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 156.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 242.9 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 127.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 232.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 54.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 282.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 122.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 125.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 94.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 340.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 291.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 251.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 122.2 |
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-627023) | 0.6214 | 0.037 | 3 |
Nb(Cl2O)2 (mp-676877) | 0.6016 | 0.249 | 3 |
Cr(OF)2 (mp-606382) | 0.5120 | 0.184 | 3 |
Ca(HO)2 (mp-643392) | 0.6311 | 0.035 | 3 |
MnAgO4 (mp-657749) | 0.4892 | 0.898 | 3 |
KAl(H2N)4 (mp-696221) | 0.5708 | 0.569 | 4 |
SrH2Cl2O (mp-642662) | 0.6706 | 0.290 | 4 |
SrHBrO (mp-1080045) | 0.6070 | 0.000 | 4 |
VH6(OF)3 (mp-643561) | 0.6631 | 1.155 | 4 |
CuHClO (mp-643743) | 0.6400 | 0.063 | 4 |
NaC (mp-1267) | 0.6412 | 0.227 | 2 |
OF3 (mp-974002) | 0.5248 | 0.326 | 2 |
KC (mp-243) | 0.6723 | 0.269 | 2 |
SCl2 (mp-28128) | 0.6796 | 0.053 | 2 |
SnH4 (mp-1079230) | 0.6495 | 0.267 | 2 |
S (mp-608100) | 0.5189 | 0.440 | 1 |
S (mp-655141) | 0.5922 | 0.357 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Li_sv H O |
Final Energy/Atom-4.3325 eV |
Corrected Energy-82.1980 eV
-82.1980 eV = -77.9842 eV (uncorrected energy) - 4.2137 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)