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 OrderingNM |
Formation Energy / Atom0.029 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density1.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaMg + Ca |
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 MauguinCm [8] |
HallC 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 329.1 |
C (mp-48) | <1 0 0> | <0 1 0> | 209.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 217.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 217.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 230.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 236.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 197.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 296.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 263.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 263.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 142.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 230.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 164.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 296.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 214.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 285.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 142.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 296.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 214.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 142.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 230.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 163.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 296.2 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 230.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 131.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 217.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 164.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 285.7 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 263.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 209.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 164.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 296.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 -1> | 236.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 32.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 163.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 296.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 285.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 272.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 131.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 272.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 98.7 |
TeO2 (mp-2125) | <1 1 1> | <0 1 0> | 104.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 329.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 329.1 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 272.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 296.2 |
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 |
---|---|---|---|
Na2TbO3 (mp-686281) | 0.6768 | 0.279 | 3 |
RbMg6Mo (mp-1100163) | 0.4821 | 0.523 | 3 |
RbMg6Ti (mp-1099315) | 0.6152 | 0.409 | 3 |
Na5LiN2 (mp-568700) | 0.6835 | 0.478 | 3 |
Mg3Cu (mp-978279) | 0.5682 | 0.081 | 2 |
Tl7Sb2 (mp-621624) | 0.5671 | 0.000 | 2 |
La2Mg (mp-1094177) | 0.5873 | 0.030 | 2 |
CaMg (mp-1039360) | 0.4640 | 0.080 | 2 |
CaMg (mp-1039552) | 0.6085 | 0.116 | 2 |
Rb (mp-656615) | 0.6830 | 0.023 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Mg_pv |
Final Energy/Atom-1.8365 eV |
Corrected Energy-11.0192 eV
Uncorrected energy = -11.0192 eV
Corrected energy = -11.0192 eV
|
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)