Final Magnetic Moment1.001 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-0.959 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density2.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH6C(NO)2 + H2O + H5CNO3 + N2 + Cu |
Band Gap0.575 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 99.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 298.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 304.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 261.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 107.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 229.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 298.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 82.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 189.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 279.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 164.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 189.0 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 298.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 63.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 107.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 189.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 215.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 164.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 217.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 252.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 217.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 189.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 164.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 217.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 348.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 279.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 304.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 304.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 229.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 189.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 252.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 232.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 306.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 246.7 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 298.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 298.0 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 304.5 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 99.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 304.5 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 304.5 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 279.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 298.0 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 229.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 252.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 246.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 315.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 315.1 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 304.5 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 304.5 |
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 |
---|---|---|---|
K5NO4 (mp-703272) | 0.6236 | 0.191 | 3 |
Rb4CO6 (mp-674325) | 0.6925 | 0.364 | 3 |
Sb3H18C6N (mp-761898) | 0.6042 | 0.175 | 4 |
H6CN4O (mp-24207) | 0.6788 | 0.155 | 4 |
H9CN5Cl2 (mp-759603) | 0.6213 | 0.140 | 4 |
AgHg2NO5 (mp-560443) | 0.6869 | 0.000 | 4 |
CuH3(NO2)3 (mp-707464) | 0.4588 | 0.116 | 4 |
SbH6CN3F4 (mp-722866) | 0.6970 | 0.000 | 5 |
HgH12C2(Br2N3)2 (mp-23835) | 0.7031 | 0.002 | 5 |
ZnH6C2(NO)4 (mp-706627) | 0.6133 | 0.102 | 5 |
NiH4C2(S2N)2 (mp-600159) | 0.5782 | 0.085 | 5 |
SbH12C2N6F5 (mp-697558) | 0.7349 | 0.000 | 5 |
ZnH8C2N4(ClO)2 (mp-24664) | 0.7082 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv H C N O |
Final Energy/Atom-5.6823 eV |
Corrected Energy-303.9056 eV
-303.9056 eV = -295.4781 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
|
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)