Final Magnetic Moment4.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.569 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.118 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi(NiO2)2 + CaSiO3 + SiO2 + O2 |
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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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> | <1 0 -1> | 253.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 139.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 246.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 253.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 295.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 271.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 135.6 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 195.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 246.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 233.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 108.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 344.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 186.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 344.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 197.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 344.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 197.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 344.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 108.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 233.1 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 169.2 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 139.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 279.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 93.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 169.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 233.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 108.7 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 246.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 217.4 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 296.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 326.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 344.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 238.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 344.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 344.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 139.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 46.6 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 296.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 293.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 344.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 344.7 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 246.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 344.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 197.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 246.2 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 246.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 217.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 295.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 233.1 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 246.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaWN3 (mp-989633) | 0.6754 | 0.011 | 3 |
LaMoN3 (mp-989631) | 0.6655 | 0.000 | 3 |
SrTcN3 (mp-989627) | 0.6903 | 0.000 | 3 |
Y2Si2O7 (mp-561531) | 0.6665 | 0.047 | 3 |
CdGe2O5 (mp-7762) | 0.6659 | 0.013 | 3 |
NaFe2(SiO3)4 (mp-771678) | 0.3476 | 0.066 | 4 |
CaMn2(SiO3)4 (mvc-12762) | 0.2251 | 0.064 | 4 |
CaFe2(SiO3)4 (mvc-11952) | 0.1272 | 0.029 | 4 |
CaCo2(SiO3)4 (mvc-11818) | 0.2213 | 0.112 | 4 |
Na9Fe10(SiO3)20 (mp-775293) | 0.3907 | 0.013 | 4 |
MoO2 (mvc-6944) | 0.7422 | 0.281 | 2 |
Na3MgAlSi7O18 (mp-686601) | 0.5103 | 0.051 | 5 |
Ca2Mg5Si8(O11F)2 (mp-557662) | 0.4788 | 0.000 | 5 |
Ca10Mg7Al6Si17O60 (mp-677026) | 0.4733 | 0.017 | 5 |
Ca6Mg5Al2Si11O36 (mp-699405) | 0.4889 | 0.009 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.4554 | 0.014 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.4987 | 0.024 | 6 |
NaCa3AlFe3(SiO3)8 (mp-743726) | 0.5121 | 0.021 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.4557 | 0.025 | 6 |
NaCa9ScZn9(SiO3)20 (mp-720704) | 0.5215 | 0.038 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.5127 | 0.034 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7310 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Si Ni_pv O |
Final Energy/Atom-6.8791 eV |
Corrected Energy-143.4593 eV
-143.4593 eV = -130.7038 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 4.3280 eV (MP Advanced 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)