Final Magnetic Moment0.005 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-1.031 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.383 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. |
Density3.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi(AsO3)2 + O2 |
Band Gap0.482 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 286.5 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 231.7 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 286.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 286.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 117.9 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 286.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 262.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 246.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 307.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 246.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 263.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 327.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 262.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 246.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 89.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 196.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 196.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 327.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 246.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 307.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 327.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 87.9 |
BN (mp-984) | <1 0 1> | <0 1 1> | 179.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 95.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 123.1 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 263.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 246.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 307.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 219.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 327.8 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 134.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 263.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 95.5 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 123.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 327.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 123.1 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 327.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 117.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 117.9 |
C (mp-66) | <1 0 0> | <1 0 -1> | 191.0 |
C (mp-66) | <1 1 0> | <1 0 -1> | 286.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 263.6 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 327.8 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 286.5 |
Mg (mp-153) | <1 1 0> | <1 0 -1> | 286.5 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 -1> | 286.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 117.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 -1> | 95.5 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 -1> | 95.5 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 307.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Te4P2O13 (mp-29215) | 0.6379 | 0.000 | 3 |
CuReO4 (mvc-10143) | 0.5001 | 0.008 | 3 |
MgW2O7 (mvc-7373) | 0.6010 | 0.246 | 3 |
MgMo2O7 (mvc-7372) | 0.5690 | 0.113 | 3 |
ZnCr2O7 (mvc-7383) | 0.5670 | 0.052 | 3 |
CaCu2(As2O7)2 (mvc-11862) | 0.7111 | 0.073 | 4 |
MgP2WO7 (mvc-5918) | 0.7153 | 0.413 | 4 |
CaCu2(P2O7)2 (mvc-14848) | 0.6907 | 0.029 | 4 |
Na2BeSiO4 (mp-560829) | 0.6855 | 0.106 | 4 |
ZnSb2(PO5)2 (mvc-8702) | 0.6520 | 0.156 | 4 |
K2LiB(PO4)2 (mp-1019782) | 0.6434 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv As O |
Final Energy/Atom-5.2962 eV |
Corrected Energy-240.1678 eV
-240.1678 eV = -211.8477 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.6560 eV (MP Advanced Correction)
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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)