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-0.278 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density4.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY4C7 |
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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 233.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 373.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 169.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 256.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 113.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 280.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 186.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 307.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 186.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 256.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 186.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 256.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 163.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 303.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 210.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 89.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 268.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 256.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 186.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 268.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 373.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 186.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 163.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 256.9 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 0> | 256.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 233.5 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 277.1 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 277.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 210.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 256.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 163.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 256.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 140.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 186.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 256.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 280.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 163.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 116.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 140.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 210.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 186.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 303.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 140.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 163.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 307.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 178.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 227.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 280.2 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 256.9 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 178.7 |
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 |
---|---|---|---|
W(OF)2 (mp-764365) | 0.6921 | 0.000 | 3 |
Dy5B2C5 (mp-18628) | 0.6771 | 0.000 | 3 |
Pr5B2C5 (mp-571510) | 0.6744 | 0.010 | 3 |
Lu3BC3 (mp-10566) | 0.6824 | 0.000 | 3 |
AlTl2F5 (mp-504676) | 0.7081 | 0.007 | 3 |
Sr6CoC2N7 (mp-721246) | 0.5814 | 0.017 | 4 |
K5H(CN2)2 (mp-777297) | 0.6729 | 0.000 | 4 |
Sr6FeC2N7 (mp-569547) | 0.6195 | 0.058 | 4 |
UTe6(OF5)6 (mp-560028) | 0.7351 | 0.000 | 4 |
MgAs2(XeF8)2 (mp-556078) | 0.7154 | 0.000 | 4 |
Ho4C7 (mp-1154) | 0.5236 | 0.000 | 2 |
Ho4C7 (mp-15177) | 0.0151 | 0.004 | 2 |
Lu4C7 (mp-15178) | 0.0840 | 0.000 | 2 |
Yb15C19 (mp-15371) | 0.6463 | 0.405 | 2 |
Sc15C19 (mp-15957) | 0.7041 | 0.002 | 2 |
Cs2KMn(CN)6 (mp-628216) | 0.7288 | 0.118 | 5 |
K2IrCBr5O (mp-648833) | 0.7255 | 0.206 | 5 |
Cs2KFe(CN)6 (mp-505660) | 0.7058 | 0.094 | 5 |
Cs2KCo(CN)6 (mp-505662) | 0.6871 | 0.021 | 5 |
Cs2RbFe(CN)6 (mp-505661) | 0.7125 | 0.097 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv C |
Final Energy/Atom-8.5007 eV |
Corrected Energy-187.0146 eV
-187.0146 eV = -187.0146 eV (uncorrected energy)
|
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)