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 OrderingAFM |
Formation Energy / Atom-2.401 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.434 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 MauguinP421m [113] |
HallP 4 2ab |
Point Group42m |
Crystal Systemtetragonal |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 298.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 248.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 99.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 281.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 149.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 248.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 140.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 248.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 49.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 211.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 211.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 307.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 211.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 140.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 248.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 348.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 348.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 348.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 70.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 348.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 298.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 274.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 274.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 248.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 348.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 198.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 281.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 99.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 348.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 70.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 348.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 348.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 348.1 |
BN (mp-984) | <1 1 0> | <1 0 1> | 274.4 |
BN (mp-984) | <1 1 1> | <1 0 1> | 274.4 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 248.6 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 248.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 248.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 70.3 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 281.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 274.4 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 198.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 348.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 230.3 |
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 |
---|---|---|---|
Ce2Si2O7 (mp-662527) | 0.6039 | 0.000 | 3 |
BaWN3 (mp-989622) | 0.5991 | 0.000 | 3 |
NaGaH4 (mp-23918) | 0.5921 | 0.000 | 3 |
U(WO4)2 (mp-704795) | 0.5920 | 0.195 | 3 |
Ce(WO4)2 (mp-779827) | 0.5905 | 0.110 | 3 |
Eu2MgSi2O7 (mp-982662) | 0.3188 | 0.000 | 4 |
Ba2MgSi2O7 (mp-9338) | 0.3192 | 0.000 | 4 |
Sr2MgSi2O7 (mp-6564) | 0.3166 | 0.000 | 4 |
Na2LiBe2F7 (mp-12240) | 0.3123 | 0.000 | 4 |
Sr2CuSi2O7 (mp-15748) | 0.2874 | 0.062 | 4 |
SrZnP2(HO4)2 (mp-697018) | 0.5837 | 0.851 | 5 |
Na2YMoPO8 (mp-567058) | 0.5893 | 0.004 | 5 |
Na2YbMoPO8 (mp-579927) | 0.5844 | 0.056 | 5 |
Na2HoMoPO8 (mp-565656) | 0.5892 | 0.004 | 5 |
Ba2ZnGe2S6O (mp-17244) | 0.5852 | 0.000 | 5 |
Li2Ca3Be3Si3(O6F)2 (mp-560036) | 0.7124 | 0.000 | 6 |
NaCaBeSi2O6F (mp-560721) | 0.6416 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: K_sv Mn_pv V_pv O |
Final Energy/Atom-6.9193 eV |
Corrected Energy-185.9841 eV
-185.9841 eV = -166.0624 eV (uncorrected energy) - 10.0897 eV (MP Advanced Correction) - 9.8321 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)