Final Magnetic Moment0.002 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-1.213 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density1.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi(NO3)2 + H2O |
Band Gap3.321 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <0 0 1> | <0 1 0> | 273.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 1> | 213.8 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 211.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 126.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 219.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 90.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 272.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 272.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 351.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 219.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 307.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 216.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 307.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 211.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 216.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 90.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 181.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 268.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 263.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 268.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 272.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 272.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 252.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 351.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 307.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 268.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 219.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 307.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 241.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 263.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 268.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 272.1 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 272.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 263.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 219.6 |
GaSe (mp-1943) | <1 0 1> | <1 0 -1> | 272.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 272.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 268.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 268.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 219.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 136.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 175.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 263.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 268.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 351.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 351.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 273.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 268.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 252.9 |
Al (mp-134) | <1 0 0> | <0 1 -1> | 281.8 |
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 |
---|---|---|---|
H5IO6 (mp-625961) | 0.7415 | 0.034 | 3 |
MnH8(NO5)2 (mp-744148) | 0.3071 | 0.135 | 4 |
ZnH8(NO5)2 (mp-23929) | 0.3037 | 0.000 | 4 |
ZnH6(CO3)2 (mp-24313) | 0.3404 | 0.076 | 4 |
CdH6(CO3)2 (mp-24749) | 0.3509 | 0.079 | 4 |
CoH6(CO3)2 (mp-600250) | 0.3559 | 0.199 | 4 |
Na2CoH8(CO5)2 (mp-735556) | 0.5420 | 0.080 | 5 |
NaH3CN4O (mp-690653) | 0.5122 | 0.083 | 5 |
LiCoH8(CO5)2 (mp-763245) | 0.5308 | 0.078 | 5 |
NiH10C2(N2O3)2 (mp-745158) | 0.3719 | 0.180 | 5 |
ZnH16C6(N3O5)2 (mp-698329) | 0.5511 | 0.037 | 5 |
SiH18C2N8(OF3)2 (mp-766429) | 0.6106 | 0.088 | 6 |
SiH18C4N8(O2F3)2 (mp-720721) | 0.6841 | 0.027 | 6 |
MnH18C4N8(ClO)4 (mp-735514) | 0.5949 | 0.082 | 6 |
ZnHg2H14C4N6O13 (mp-540575) | 0.5370 | 0.312 | 6 |
CoH18C4N8(ClO)4 (mp-744629) | 0.6081 | 0.036 | 6 |
ReH22C4S4N8Cl8O3 (mp-720895) | 0.6474 | 0.084 | 7 |
ReH22C4S4N8Cl8O3 (mp-707926) | 0.6606 | 0.080 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv H N O |
Final Energy/Atom-5.2633 eV |
Corrected Energy-305.7893 eV
Uncorrected energy = -284.2193 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -305.7893 eV
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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)