Final Magnetic Moment10.000 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-2.019 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density2.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2(SO4)3 + NiSO4 + SO3 + O2 |
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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 178.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 238.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 59.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 297.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 297.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 297.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 297.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 238.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 178.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 238.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 238.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 185.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 185.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 185.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 297.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 59.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 238.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 194.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 238.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 178.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 238.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 297.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 185.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 297.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 238.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 297.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 178.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 59.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 297.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 178.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 178.7 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 59.6 |
Au (mp-81) | <1 1 0> | <0 0 1> | 297.9 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 238.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 297.9 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 238.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 297.9 |
C (mp-48) | <1 1 1> | <0 0 1> | 238.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 238.3 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 297.9 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 185.0 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 59.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 238.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 238.3 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 238.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 178.7 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 238.3 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 238.3 |
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 |
---|---|---|---|
Sb2(PO4)3 (mp-772303) | 0.1287 | 0.020 | 3 |
Ni2(SO4)3 (mp-770202) | 0.1305 | 0.010 | 3 |
Ti2(SO4)3 (mp-768516) | 0.1264 | 0.084 | 3 |
Ga2(SO4)3 (mp-541451) | 0.1056 | 0.000 | 3 |
Cr2(SO4)3 (mp-19361) | 0.0710 | 0.000 | 3 |
MgCr3(SO4)6 (mp-772325) | 0.0992 | 0.293 | 4 |
MgCr7(SO4)12 (mp-777486) | 0.0904 | 0.125 | 4 |
PWO4F (mp-25651) | 0.2964 | 0.000 | 4 |
ZnCr3(SO4)6 (mvc-16353) | 0.0360 | 0.006 | 4 |
MgCr3(SO4)6 (mvc-16581) | 0.0551 | 0.393 | 4 |
Cr5O12 (mp-773920) | 0.6017 | 0.000 | 2 |
Cr3O8 (mp-782705) | 0.5935 | 0.115 | 2 |
Nb2O5 (mp-776896) | 0.6578 | 0.059 | 2 |
V5O12 (mp-778252) | 0.6369 | 0.024 | 2 |
Cr3O8 (mp-557959) | 0.6371 | 0.048 | 2 |
VCrP2(O4F)2 (mp-765139) | 0.4148 | 0.041 | 5 |
MgCr3Se2(SO6)4 (mp-769544) | 0.2450 | 0.126 | 5 |
MnVP2(O4F)2 (mp-777435) | 0.3754 | 0.002 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.2711 | 0.180 | 5 |
VFeP2(O4F)2 (mp-778349) | 0.4104 | 0.036 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.6875 | 0.068 | 6 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.6424 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.5858 | 0.001 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.6829 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.6888 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Cr_pv Ni_pv S O |
Final Energy/Atom-6.4097 eV |
Corrected Energy-246.9681 eV
-246.9681 eV = -217.9293 eV (uncorrected energy) - 20.8357 eV (MP Anion Correction) - 8.2030 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)