Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-2.715 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density3.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(AgO2)2 + Si6O13 + CaSiO3 + AgO |
Band Gap0.036 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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 -1> | 232.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 245.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 192.9 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 232.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 136.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 163.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 245.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 163.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 136.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 136.7 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 116.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 136.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 -1> | 232.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 136.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 192.9 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 232.7 |
SiC (mp-7631) | <1 1 0> | <1 0 -1> | 232.7 |
SiC (mp-7631) | <1 1 1> | <1 0 -1> | 232.7 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 245.6 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 -1> | 232.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 136.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 192.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 245.6 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 136.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 192.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 245.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 192.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 -1> | 232.7 |
Si (mp-149) | <1 0 0> | <1 0 0> | 245.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 245.6 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 136.7 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 163.7 |
Au (mp-81) | <1 1 1> | <1 0 0> | 245.6 |
C (mp-48) | <1 0 0> | <1 0 -1> | 116.4 |
C (mp-48) | <1 1 0> | <1 0 0> | 163.7 |
C (mp-48) | <1 1 1> | <1 0 -1> | 232.7 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 136.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 192.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 245.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 245.6 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 245.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 245.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 245.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 245.6 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 136.7 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 245.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 245.6 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 -1> | 232.7 |
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 |
---|---|---|---|
Ca3Si4(CuO7)2 (mvc-4083) | 0.3060 | 0.065 | 4 |
Ca3Co2(Si2O7)2 (mvc-4580) | 0.3072 | 0.039 | 4 |
Ca3Mn2(Si2O7)2 (mvc-12899) | 0.2923 | 0.016 | 4 |
Ca3Si4(NiO7)2 (mvc-4567) | 0.3795 | 0.040 | 4 |
Ca3Mn2(Si2O7)2 (mp-565228) | 0.3013 | 0.016 | 4 |
V9O22 (mp-777107) | 0.7475 | 0.096 | 2 |
MnAsO4 (mp-566706) | 0.5493 | 0.006 | 3 |
SrGeO3 (mp-554869) | 0.6211 | 0.002 | 3 |
LiAsO3 (mp-559767) | 0.6226 | 0.038 | 3 |
Cu3(P2O7)2 (mp-673105) | 0.5840 | 0.005 | 3 |
Na2S2O7 (mp-31269) | 0.5606 | 0.000 | 3 |
SrZnCu(PO4)2 (mvc-2715) | 0.5821 | 0.040 | 5 |
BaNaNd(SiO3)3 (mp-13791) | 0.5174 | 0.002 | 5 |
BaSr2Mn2(Si2O7)2 (mp-19122) | 0.5672 | 0.001 | 5 |
BaNaNd(GeO3)3 (mp-14353) | 0.5579 | 0.000 | 5 |
EuBaNa(SiO3)3 (mp-1019735) | 0.5223 | 0.000 | 5 |
Na3CaSc3Zn(SiO3)8 (mp-720987) | 0.7349 | 0.237 | 6 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.7085 | 0.000 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.7154 | 0.018 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points32 |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Si Ag O |
Final Energy/Atom-6.7424 eV |
Corrected Energy-329.8123 eV
-329.8123 eV = -310.1482 eV (uncorrected energy) - 19.6641 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)