Final Magnetic Moment1.009 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-1.998 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.137 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. |
Density2.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2(SO4)3 + Na2SO4 + CO2 + Cr2O3 |
Band Gap2.267 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 MauguinP21 [4] |
HallP 2yb |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 102.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 34.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 174.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 170.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 174.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 58.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 151.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 34.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 306.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 340.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 340.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 68.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 291.5 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 251.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 136.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 238.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 102.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 272.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 340.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 204.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 233.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 136.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 302.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 204.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 204.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 58.3 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 291.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 238.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 68.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 238.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 102.2 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 102.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 170.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 251.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 136.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 191.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 170.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 58.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 340.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 238.6 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 291.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 306.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 238.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 174.9 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 116.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 204.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 238.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 102.2 |
BN (mp-984) | <1 1 1> | <1 1 0> | 302.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 306.7 |
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 |
---|---|---|---|
Bi2B2O7 (mp-756526) | 0.7154 | 0.080 | 3 |
V2NiO6 (mp-32382) | 0.7341 | 0.019 | 3 |
Li2Mg11(WO4)12 (mp-853222) | 0.6699 | 0.120 | 4 |
Li2Mo(PO4)2 (mp-540296) | 0.6733 | 0.063 | 4 |
Mg5V2(MoO8)2 (mp-646182) | 0.6625 | 0.023 | 4 |
Cr2B(PO4)3 (mp-565340) | 0.6977 | 0.124 | 4 |
MnZnPO5 (mvc-3247) | 0.6864 | 0.029 | 4 |
NaSnPCO7 (mp-768127) | 0.1321 | 0.037 | 5 |
NaFeCSO7 (mp-770059) | 0.2297 | 0.191 | 5 |
NaCoCSO7 (mp-773215) | 0.2078 | 0.069 | 5 |
NaVCSO7 (mp-772693) | 0.1777 | 0.082 | 5 |
NaMnPCO7 (mp-769584) | 0.2124 | 0.123 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Na_pv Cr_pv C S O |
Final Energy/Atom-6.6686 eV |
Corrected Energy-161.3318 eV
Uncorrected energy = -146.7098 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -161.3318 eV
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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)