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-0.720 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.090 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. |
Density1.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH7ClO3 + H4C + H4NCl + NiCl2 + Ni + C |
Band Gap3.491 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 MauguinPnma [62] |
Hall-P 2ac 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 140.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 185.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 299.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 299.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 244.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 299.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 140.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 299.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 299.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 239.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 239.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 299.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 59.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 239.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 299.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 239.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 185.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 239.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 140.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 140.2 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 152.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 122.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 136.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 136.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 239.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 299.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 239.4 |
LaF3 (mp-905) | <1 0 1> | <0 1 1> | 136.0 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 179.6 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 152.4 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 299.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 140.2 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 152.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 299.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 140.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 299.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 179.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 299.3 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 239.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 185.9 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 299.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 179.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 299.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 239.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 179.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 179.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 299.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 179.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 299.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiPCl9 (mp-27664) | 0.7123 | 0.000 | 3 |
CoH12(ClO3)2 (mp-743756) | 0.6369 | 0.007 | 4 |
CdH4S2O5 (mp-722381) | 0.6750 | 0.050 | 4 |
MgB2H6O7 (mp-706910) | 0.6646 | 0.034 | 4 |
Li2Sn(H5O4)2 (mp-703343) | 0.6724 | 0.007 | 4 |
CoH12(BrO3)2 (mp-542452) | 0.6808 | 0.000 | 4 |
MnPH5CO4 (mp-743541) | 0.5494 | 0.032 | 5 |
FePH5CO4 (mp-601661) | 0.5513 | 0.030 | 5 |
MnH8C2NCl3 (mp-567451) | 0.5270 | 0.194 | 5 |
BiH24C6(I2N)3 (mp-601924) | 0.5299 | 0.070 | 5 |
CdH8C2Br3N (mp-600182) | 0.5434 | 0.065 | 5 |
CoH14C3NCl3O2 (mp-600527) | 0.1970 | 0.089 | 6 |
FeH14C3Br3NO2 (mp-600524) | 0.2687 | 0.011 | 6 |
MnH14C3NCl3O2 (mp-600501) | 0.3347 | 0.181 | 6 |
MnH10CNCl3O2 (mp-600507) | 0.3785 | 0.172 | 6 |
MnH12C2NCl3O2 (mp-743974) | 0.4257 | 0.184 | 6 |
H24RuC7S3NCl3O4 (mp-738597) | 0.5581 | 0.206 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.6496 | 0.215 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv H C N Cl O |
Final Energy/Atom-4.7553 eV |
Corrected Energy-470.7818 eV
-470.7818 eV = -456.5075 eV (uncorrected energy) - 8.6560 eV (MP Advanced Correction) - 5.6183 eV (MP Anion 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)