Final Magnetic Moment2.977 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-2.084 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCu2F6 |
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 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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 0 1> | 279.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 134.6 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 191.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 63.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 161.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 134.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 44.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 134.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 314.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 241.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.5 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 276.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 224.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 161.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 224.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 317.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 314.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 319.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 255.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 255.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 269.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 314.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 224.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 269.3 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 134.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 181.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 206.5 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 191.6 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 319.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 314.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 206.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 319.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 269.3 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 191.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 255.4 |
BN (mp-984) | <1 0 1> | <0 1 1> | 255.4 |
BN (mp-984) | <1 1 1> | <1 1 0> | 276.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 269.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 134.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 93.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 255.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 80.5 |
Al (mp-134) | <1 1 0> | <0 1 0> | 314.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 224.4 |
BN (mp-984) | <1 0 0> | <0 1 1> | 191.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 134.6 |
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 |
---|---|---|---|
BaCa2I6 (mp-757074) | 0.2178 | 0.029 | 3 |
VGeO4 (mp-769790) | 0.2146 | 0.097 | 3 |
Fe2CoO6 (mp-772739) | 0.1916 | 0.152 | 3 |
Mn(SbO3)2 (mp-1078318) | 0.1944 | 0.014 | 3 |
BaSr2I6 (mp-772876) | 0.2202 | 0.017 | 3 |
LiGaPdF6 (mp-9245) | 0.2645 | 0.012 | 4 |
LiV2OF5 (mp-765917) | 0.2201 | 0.097 | 4 |
LiMnFeF6 (mp-566418) | 0.2849 | 0.000 | 4 |
LiCdCoF6 (mp-558057) | 0.2791 | 0.001 | 4 |
LiTiMnF6 (mp-556715) | 0.2826 | 0.025 | 4 |
Fe2N (mp-684744) | 0.3200 | 0.057 | 2 |
Mn2N (mp-9981) | 0.3247 | 0.000 | 2 |
Co2C (mp-22488) | 0.3300 | 0.108 | 2 |
CaCl2 (mp-571642) | 0.2798 | 0.001 | 2 |
YbBr2 (mp-571232) | 0.2692 | 0.001 | 2 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.6369 | 0.058 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv F |
Final Energy/Atom-4.1542 eV |
Corrected Energy-74.7763 eV
-74.7763 eV = -74.7763 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)