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-0.802 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinPm [6] |
HallP 2y |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 154.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 216.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 154.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 154.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 154.6 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 278.2 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 278.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 154.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 350.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 218.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 217.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 341.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 30.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 43.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 53.7 |
BN (mp-984) | <0 0 1> | <1 1 1> | 214.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 93.0 |
BN (mp-984) | <1 0 1> | <1 1 0> | 175.1 |
BN (mp-984) | <1 1 0> | <1 1 0> | 175.1 |
BN (mp-984) | <1 1 1> | <0 1 0> | 247.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 278.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 154.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 175.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 214.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 161.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 306.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 216.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 185.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 340.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 87.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 306.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 216.4 |
Al (mp-134) | <1 0 0> | <1 1 1> | 161.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | 154.6 |
Al (mp-134) | <1 1 1> | <0 1 0> | 216.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 341.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 217.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 247.3 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 154.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 175.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 214.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 87.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 340.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 175.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 92.7 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 268.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 131.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 131.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 43.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 216.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsScBr3 (mp-998308) | 0.0296 | 0.098 | 3 |
RbAgCl3 (mp-998201) | 0.0286 | 0.000 | 3 |
MgAgF3 (mp-998358) | 0.0342 | 0.033 | 3 |
NaOsO3 (mp-1040464) | 0.0347 | 0.035 | 3 |
CsTlCl3 (mp-1080231) | 0.0283 | 0.026 | 3 |
BaSr7Ti8O24 (mp-1099778) | 0.0912 | 0.004 | 4 |
SrCaMn2O6 (mp-1076213) | 0.0949 | 0.090 | 4 |
K5Na3Nb8O24 (mp-1076335) | 0.0837 | 0.024 | 4 |
LaSm(NiO3)2 (mp-1076325) | 0.0936 | 0.081 | 4 |
La5Sm3Cr8O24 (mp-1076603) | 0.0931 | 0.132 | 4 |
Mn4N (mp-637576) | 0.1099 | 1.987 | 2 |
Fe2O3 (mp-1068212) | 0.1460 | 0.860 | 2 |
Fe4P (mp-20885) | 0.1531 | 0.695 | 2 |
Ni4O (mp-1094082) | 0.1536 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.1536 | 0.067 | 2 |
La6Sm2V3Cr5O24 (mp-1076584) | 0.0709 | 0.126 | 5 |
La7SmV7CrO24 (mp-1076679) | 0.0599 | 0.123 | 5 |
Sr7CaTi5Mn3O24 (mp-1075948) | 0.0611 | 0.021 | 5 |
Sr5Ca3TiMn7O24 (mp-1075976) | 0.0660 | 0.068 | 5 |
Sr7CaTi3Mn5O24 (mp-1076827) | 0.0665 | 0.034 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6783 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Se Br |
Final Energy/Atom-2.6620 eV |
Corrected Energy-13.3102 eV
-13.3102 eV = -13.3102 eV (uncorrected energy)
|
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)