Final Magnetic Moment0.996 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.936 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.388 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. |
Density3.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiCO3 + O2 |
Band Gap0.524 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 1 1> | <1 0 0> | 250.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 85.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 261.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 85.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 284.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 56.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 113.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 199.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 320.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 199.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 83.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 56.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 369.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 227.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 284.8 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 203.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 83.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 116.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 284.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 93.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 261.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 83.4 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 178.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 142.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 162.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 312.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 284.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 284.3 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 281.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 227.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 284.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 142.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 320.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 250.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 250.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 113.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 142.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 281.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 142.1 |
BN (mp-984) | <1 0 0> | <0 1 1> | 325.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 320.1 |
BN (mp-984) | <1 1 0> | <0 1 1> | 203.4 |
BN (mp-984) | <1 1 1> | <0 1 1> | 203.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 320.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 232.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 142.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 142.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 250.3 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 255.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 116.4 |
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 |
---|---|---|---|
BiBO3 (mp-31250) | 0.5631 | 0.000 | 3 |
Cd(CO2)2 (mp-555064) | 0.6065 | 0.071 | 3 |
K2CO3 (mp-3963) | 0.6533 | 0.000 | 3 |
Mg(NO3)2 (mp-776410) | 0.6555 | 0.007 | 3 |
MnCO3 (mp-1078473) | 0.6614 | 0.030 | 3 |
LiV(CO3)2 (mp-765385) | 0.5030 | 0.065 | 4 |
NaAg(CO2)2 (mp-985594) | 0.5621 | 0.136 | 4 |
NaAg(CO2)2 (mp-985593) | 0.5691 | 0.135 | 4 |
NaAg(CO2)2 (mp-985610) | 0.5746 | 0.135 | 4 |
BaCa(CO3)2 (mp-644852) | 0.5019 | 0.014 | 4 |
LiCrCO3F2 (mp-767637) | 0.5288 | 0.090 | 5 |
NaSbCO2F3 (mp-554239) | 0.5361 | 0.031 | 5 |
NaSbCO2F3 (mp-554716) | 0.5374 | 0.031 | 5 |
ZnH10C4(N2O3)2 (mp-698366) | 0.6345 | 0.066 | 5 |
MgH10C4(N2O3)2 (mp-698365) | 0.6382 | 0.052 | 5 |
FeH16C4S4(N4Cl)2 (mp-723036) | 0.7304 | 0.101 | 6 |
ZnH10C4N6(ClO2)2 (mp-707071) | 0.7428 | 0.014 | 6 |
CdH4CN2Cl2O (mp-697033) | 0.5463 | 0.001 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv C O |
Final Energy/Atom-6.2779 eV |
Corrected Energy-161.6605 eV
-161.6605 eV = -150.6688 eV (uncorrected energy) - 8.6560 eV (MP Advanced Correction) - 2.3357 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)