Final Magnetic Moment8.000 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-2.936 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaMn6SiO12 + CaSiO3 + SiO2 |
Band Gap0.493 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] |
---|---|---|---|
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 346.4 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 143.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 275.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 275.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 286.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 143.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 259.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 286.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 346.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 334.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 247.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 247.4 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 247.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 266.9 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 238.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 259.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 143.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 247.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 259.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 47.8 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 -1> | 259.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 238.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 247.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 247.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 191.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 334.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 298.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 238.9 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 227.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 113.7 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 197.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 247.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 259.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 172.8 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 197.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 346.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 191.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 334.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 143.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 346.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 191.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 286.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 247.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 346.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 238.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 113.7 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 143.3 |
C (mp-66) | <1 1 0> | <0 1 0> | 148.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 89.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 238.9 |
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 |
---|---|---|---|
LiBeH3 (mp-977298) | 0.5830 | 0.018 | 3 |
LaWN3 (mp-989633) | 0.5704 | 0.011 | 3 |
LaMoN3 (mp-989631) | 0.5701 | 0.000 | 3 |
CdGe2O5 (mp-7762) | 0.5780 | 0.013 | 3 |
Fe3(P2O7)2 (mp-540486) | 0.6186 | 0.327 | 3 |
NaFe2(SiO3)4 (mp-771678) | 0.2895 | 0.066 | 4 |
CaSi4(NiO6)2 (mvc-12761) | 0.2251 | 0.118 | 4 |
CaFe2(SiO3)4 (mvc-11952) | 0.1821 | 0.091 | 4 |
CaCo2(SiO3)4 (mvc-11818) | 0.2290 | 0.116 | 4 |
Na9Fe10(SiO3)20 (mp-775293) | 0.3372 | 0.013 | 4 |
VO2 (mvc-6918) | 0.7092 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6373 | 0.281 | 2 |
Na3MgAlSi7O18 (mp-686601) | 0.4523 | 0.053 | 5 |
Na6MgAl4Si13O36 (mp-677551) | 0.4638 | 0.042 | 5 |
Ca6Mg5Al2Si11O36 (mp-699405) | 0.4626 | 0.017 | 5 |
NaCaFe2(SiO3)4 (mvc-16542) | 0.4748 | 0.006 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.4003 | 0.019 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.4549 | 0.031 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.4698 | 0.029 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.4671 | 0.025 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.4412 | 0.033 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.4276 | 0.034 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6833 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv Mn_pv Si O |
Final Energy/Atom-7.6530 eV |
Corrected Energy-157.1955 eV
-157.1955 eV = -145.4063 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 3.3617 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)