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 OrderingAFM |
Formation Energy / Atom-2.921 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density3.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaSiO3 + Si(NiO2)2 + SiO2 |
Band Gap4.528 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/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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 0> | 142.9 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 251.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 238.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 266.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 251.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 190.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 200.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 251.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 238.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 111.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 190.5 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 245.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 200.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 285.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 200.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 333.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 251.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 285.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 301.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 238.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 111.7 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 142.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 333.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 251.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 200.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 285.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 238.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 301.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 264.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 238.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 111.7 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 264.9 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 251.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 251.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 285.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 223.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 142.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 47.6 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 264.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 285.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 333.3 |
Al (mp-134) | <1 1 0> | <0 1 0> | 251.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 200.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 301.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 276.8 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 251.0 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 207.6 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 238.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 47.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 333.3 |
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 |
---|---|---|---|
MnSiO3 (mp-699377) | 0.4983 | 0.082 | 3 |
LiBeH3 (mp-977298) | 0.4371 | 0.018 | 3 |
LaMoN3 (mp-989631) | 0.4649 | 0.000 | 3 |
SrTcN3 (mp-989627) | 0.4174 | 0.000 | 3 |
SrReN3 (mp-989623) | 0.4229 | 0.000 | 3 |
CaZn(SiO3)2 (mp-6693) | 0.0939 | 0.038 | 4 |
CaCu(SiO3)2 (mvc-4910) | 0.0850 | 0.091 | 4 |
CaMg(SiO3)2 (mp-6766) | 0.0981 | 0.000 | 4 |
CaCo(SiO3)2 (mvc-11143) | 0.0575 | 0.010 | 4 |
CaCo(SiO3)2 (mp-18894) | 0.0658 | 0.010 | 4 |
Na6MgAl4Si13O36 (mp-677551) | 0.3532 | 0.042 | 5 |
Ca6Mg5Al2Si11O36 (mp-699405) | 0.2279 | 0.017 | 5 |
NaCaFe2(SiO3)4 (mvc-16542) | 0.2027 | 0.006 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.2705 | 0.019 | 5 |
Na9LiFe10(SiO3)20 (mp-775304) | 0.3754 | 0.003 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.1452 | 0.031 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.1417 | 0.029 | 6 |
NaCa5ScZn5(SiO3)12 (mp-705485) | 0.1760 | 0.036 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.1444 | 0.025 | 6 |
NaCa9ScZn9(SiO3)20 (mp-720704) | 0.1833 | 0.038 | 6 |
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-7.1151 eV |
Corrected Energy-310.1143 eV
-310.1143 eV = -284.6033 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 8.6560 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)