Final Magnetic Moment6.932 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-2.989 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. |
Density4.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.994 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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) | <1 1 0> | <1 0 0> | 245.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 81.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 112.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 81.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 229.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 163.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 153.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 153.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 81.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 229.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 153.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 306.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 163.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 229.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 163.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 163.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 229.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 245.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 163.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 163.4 |
MoS2 (mp-1434) | <1 1 0> | <1 0 1> | 112.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 229.7 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 229.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 245.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 225.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 81.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 245.1 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 81.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 76.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 163.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 163.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 163.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 225.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 306.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 229.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 153.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 229.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 225.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 225.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 153.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 306.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 163.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 153.1 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 245.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 153.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 306.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 163.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 306.2 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 153.1 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 112.6 |
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 |
---|---|---|---|
Sb2XeF14 (mp-27290) | 0.5022 | 0.004 | 3 |
SbAsF8 (mp-27317) | 0.5188 | 0.000 | 3 |
AgBi2F12 (mp-28965) | 0.5260 | 0.000 | 3 |
AgSb2F12 (mp-14653) | 0.4923 | 0.000 | 3 |
Ta2AgF12 (mp-28375) | 0.5110 | 0.000 | 3 |
Ba2Cr2CuF14 (mvc-13241) | 0.1517 | 0.035 | 4 |
Sb2IBr2F11 (mp-560928) | 0.4524 | 0.000 | 4 |
Ba2Ti2CuF14 (mvc-1612) | 0.2349 | 0.046 | 4 |
Ba2CuMo2F14 (mvc-2225) | 0.4222 | 0.000 | 4 |
Ba2CuSn2F14 (mvc-1739) | 0.3505 | 0.049 | 4 |
VF5 (mp-764952) | 0.5814 | 0.004 | 2 |
VF5 (mp-766781) | 0.5731 | 0.007 | 2 |
Ge5F12 (mp-27342) | 0.6190 | 0.000 | 2 |
Sb7F29 (mp-29369) | 0.4771 | 0.000 | 2 |
Sb2F7 (mp-28062) | 0.6239 | 0.000 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.7185 | 0.080 | 5 |
CuAs2S4(O2F3)4 (mp-556926) | 0.7289 | 0.025 | 5 |
Ba2MgCo2CuF14 (mvc-2321) | 0.7286 | 0.049 | 5 |
Ba2V2ZnCuF14 (mvc-2433) | 0.7078 | 0.001 | 5 |
Ba2MgTi2CuF14 (mvc-2079) | 0.6972 | 0.166 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ba_sv Mn_pv Cu_pv F |
Final Energy/Atom-5.2413 eV |
Corrected Energy-205.8947 eV
-205.8947 eV = -199.1713 eV (uncorrected energy) - 6.7234 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)