Final Magnetic Moment17.998 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-2.645 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 + Cr2O3 + Cr |
Band Gap0.788 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 -1 1> | 260.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 322.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 281.0 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 187.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 282.2 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 234.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 89.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 239.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 188.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 241.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 239.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 314.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 234.2 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 281.0 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 187.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 223.5 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 234.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 282.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 213.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 309.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 268.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 322.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 213.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 216.1 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 281.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 234.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 322.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 216.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 0> | 293.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 312.9 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 195.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 159.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 201.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 216.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 268.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 201.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 -1> | 281.0 |
Te2W (mp-22693) | <1 1 1> | <1 1 -1> | 232.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 -1> | 232.3 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 125.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 314.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 201.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 201.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 322.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 216.1 |
Al (mp-134) | <1 1 0> | <1 -1 0> | 293.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 188.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 284.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 -1> | 234.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 215.0 |
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 |
---|---|---|---|
MgSiO3 (mp-642228) | 0.6024 | 0.224 | 3 |
Mn5(Si2O7)2 (mp-767346) | 0.4605 | 0.081 | 3 |
MgSiO3 (mp-642210) | 0.5937 | 0.165 | 3 |
Cu5(PO5)2 (mp-27589) | 0.6140 | 0.004 | 3 |
V2Zn4O9 (mp-504923) | 0.5801 | 0.019 | 3 |
LiMn2(PO4)2 (mp-767083) | 0.4392 | 0.065 | 4 |
Li2Fe(Si2O5)2 (mp-772589) | 0.4760 | 0.053 | 4 |
LiFe2(PO4)2 (mp-767263) | 0.4774 | 0.085 | 4 |
Li3Mn3(PO4)4 (mp-32017) | 0.4899 | 0.112 | 4 |
LiNiP2O7 (mp-761590) | 0.4801 | 0.089 | 4 |
K2Mn2Zn4Si4O15 (mp-567173) | 0.6503 | 0.004 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Si O |
Final Energy/Atom-7.8337 eV |
Corrected Energy-199.7880 eV
Uncorrected energy = -180.1750 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 5.0 atoms) = -9.9950 eV
Corrected energy = -199.7880 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)