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-1.375 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.160 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. |
Density2.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH7NF4 + HC2N3 + SbF3 + CF4 + Ag + C |
Band Gap2.859 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 0 1> | 186.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 298.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 111.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 333.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 199.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 298.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 335.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 66.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 149.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 266.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 175.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 149.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 261.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 133.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 229.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 110.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 110.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 335.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 335.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 149.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 261.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 152.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 190.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 229.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 87.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 263.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 87.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 261.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 87.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 149.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 335.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 298.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 335.7 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 199.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 220.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 333.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 74.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 335.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 333.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 223.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 199.9 |
BN (mp-984) | <1 1 0> | <1 1 1> | 232.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 261.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 305.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 133.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 333.2 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 263.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 186.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 333.2 |
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 |
---|---|---|---|
EuMgF4 (mp-9539) | 0.6855 | 0.059 | 3 |
InHO2 (mp-632711) | 0.6897 | 0.013 | 3 |
U(HO2)2 (mp-625281) | 0.6763 | 0.118 | 3 |
SbBr5F6 (mp-541259) | 0.6332 | 0.000 | 3 |
BaWO4 (mp-566504) | 0.6362 | 0.057 | 3 |
Sr6CoC2N7 (mp-721246) | 0.6339 | 0.017 | 4 |
Sr6FeC2N7 (mp-569547) | 0.6610 | 0.058 | 4 |
NaAg(CN)2 (mp-568422) | 0.6986 | 0.217 | 4 |
FePb2(CN)6 (mp-21239) | 0.5553 | 0.127 | 4 |
MgSi(HO2)2 (mp-1078468) | 0.6947 | 0.161 | 4 |
NaN3 (mp-22003) | 0.7361 | 0.000 | 2 |
CdN6 (mp-570471) | 0.6632 | 0.115 | 2 |
NaN3 (mp-1066400) | 0.7341 | 0.002 | 2 |
NaN3 (mp-1064952) | 0.7390 | 0.001 | 2 |
MgN8 (mp-1078930) | 0.6093 | 1.057 | 2 |
Rb2NaCo(CN)6 (mp-6896) | 0.4338 | 0.065 | 5 |
Cs2KCo(CN)6 (mp-505662) | 0.4409 | 0.021 | 5 |
Rb2LiCo(CN)6 (mp-15182) | 0.4338 | 0.101 | 5 |
Cs2NaMn(CN)6 (mp-20915) | 0.4031 | 0.138 | 5 |
Cs2NaCr(CN)6 (mp-17165) | 0.4272 | 0.121 | 5 |
Tl2HPtC5N5O (mp-601902) | 0.7498 | 0.248 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Sb H C N F |
Final Energy/Atom-5.3976 eV |
Corrected Energy-151.1326 eV
-151.1326 eV = -151.1326 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)