Final Magnetic Moment0.001 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-0.225 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.171 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. |
Density2.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnN + Na2CN2 + Rb2CN2 + RbC2N3 + C |
Band Gap0.028 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 293.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 195.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 288.5 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 115.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 236.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 84.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 236.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 236.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 236.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 236.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 253.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 84.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 230.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 253.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 293.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 288.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 315.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 230.8 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 97.7 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 253.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 315.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 288.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 169.3 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 115.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 157.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 230.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 288.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 230.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 169.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 173.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 101.8 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 288.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 57.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 101.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 230.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 315.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 288.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 230.8 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 293.2 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 288.5 |
SiC (mp-7631) | <1 0 0> | <1 1 -1> | 231.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 230.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 230.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 315.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 253.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 1 -1> | 115.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 157.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 236.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 203.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 169.3 |
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 |
---|---|---|---|
W(OF)2 (mp-764365) | 0.5024 | 0.000 | 3 |
Te(HO)6 (mp-625950) | 0.5809 | 0.191 | 3 |
U(HO2)2 (mp-625281) | 0.5476 | 0.118 | 3 |
SbBr5F6 (mp-541259) | 0.5497 | 0.000 | 3 |
BaWO4 (mp-566504) | 0.5876 | 0.057 | 3 |
Cd2Fe(CN)6 (mp-570514) | 0.6046 | 0.145 | 4 |
FePb2(CN)6 (mp-21239) | 0.3819 | 0.127 | 4 |
Tl4Fe(CN)6 (mp-654202) | 0.5890 | 0.107 | 4 |
Cd2Os(CN)6 (mp-568932) | 0.5946 | 0.075 | 4 |
Cd2Ru(CN)6 (mp-568373) | 0.5923 | 0.099 | 4 |
SnF3 (mvc-14464) | 0.6344 | 0.098 | 2 |
KN3 (mp-636056) | 0.6718 | 1.037 | 2 |
CdN6 (mp-570471) | 0.6640 | 0.115 | 2 |
SnF4 (mp-2706) | 0.6641 | 0.000 | 2 |
MoF5 (mp-608126) | 0.6810 | 0.078 | 2 |
Rb2NaCo(CN)6 (mp-6896) | 0.1331 | 0.065 | 5 |
Cs2KMn(CN)6 (mp-628216) | 0.2197 | 0.118 | 5 |
Rb2NaCr(CN)6 (mp-17509) | 0.0980 | 0.203 | 5 |
Rb2NaFe(CN)6 (mp-505286) | 0.0934 | 0.121 | 5 |
K2NaCo(CN)6 (mp-567824) | 0.1766 | 0.079 | 5 |
AgSbH2C2(NF3)2 (mp-690698) | 0.5019 | 0.160 | 6 |
Tl2HPtC5N5O (mp-601902) | 0.6021 | 0.248 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Na_pv Mn_pv C N |
Final Energy/Atom-7.4448 eV |
Corrected Energy-238.2324 eV
-238.2324 eV = -238.2324 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)