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 / Atom-1.936 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.324 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. |
Density4.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Sb2O7 + Sb2O3 + Sb |
Band Gap0.965 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 166.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 192.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 192.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 288.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 288.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 136.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 288.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 166.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 136.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 166.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 136.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 288.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 166.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 288.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 288.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 192.6 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 288.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 288.9 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 166.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 288.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 192.6 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 166.8 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 166.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 288.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 192.6 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 288.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 96.3 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 136.2 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 136.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 192.6 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 288.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 288.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 192.6 |
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 |
---|---|---|---|
MgV2O4 (mvc-11622) | 0.0272 | 0.000 | 3 |
Mn2ZnS4 (mvc-11248) | 0.0348 | 0.046 | 3 |
Mg(TiS2)2 (mvc-27) | 0.0319 | 0.083 | 3 |
Ti2ZnO4 (mvc-5983) | 0.0346 | 0.137 | 3 |
Zn(CoO2)2 (mvc-6068) | 0.0307 | 0.090 | 3 |
Cr4FeCuS8 (mp-6685) | 0.1092 | 0.045 | 4 |
Li2V3CrO8 (mp-853131) | 0.1337 | 0.030 | 4 |
Li2V3CoO8 (mp-765546) | 0.1373 | 0.076 | 4 |
Li3Cr10Fe5O24 (mp-771093) | 0.1159 | 0.000 | 4 |
LiCr3(FeO4)2 (mp-771630) | 0.1058 | 0.006 | 4 |
Hf3N4 (mp-755988) | 0.1359 | 0.016 | 2 |
In3S4 (mp-556597) | 0.1096 | 0.048 | 2 |
Ni3S4 (mp-1050) | 0.0543 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.1134 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.1272 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.3633 | 0.131 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3214 | 0.021 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3300 | 0.072 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3621 | 0.042 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3632 | 0.060 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Sb O |
Final Energy/Atom-5.8232 eV |
Corrected Energy-87.1427 eV
-87.1427 eV = -81.5244 eV (uncorrected energy) - 5.6183 eV (MP Anion 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)