Final Magnetic Moment2.000 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-2.211 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density4.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiF2 |
Band Gap0.000 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.005 | 110.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.008 | 86.9 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.008 | 115.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.008 | 115.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.008 | 101.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.012 | 115.8 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 0.016 | 165.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 0.017 | 184.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.017 | 86.9 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.022 | 159.2 |
ZnO (mp-2133) | <0 0 1> | <1 0 1> | 0.023 | 131.8 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 0.025 | 165.6 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 0.026 | 286.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.027 | 217.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.032 | 57.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.033 | 188.3 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.034 | 130.3 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.035 | 30.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.036 | 22.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.038 | 144.8 |
MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 0.040 | 20.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.040 | 131.8 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.042 | 26.4 |
GaSb (mp-1156) | <1 1 0> | <0 1 1> | 0.045 | 165.6 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 0.048 | 103.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.049 | 115.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.050 | 14.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.053 | 131.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 0.053 | 316.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.053 | 79.6 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.054 | 115.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 0.054 | 316.4 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 0.056 | 210.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.060 | 131.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.062 | 131.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 0.063 | 269.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.065 | 217.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.065 | 115.8 |
CdSe (mp-2691) | <1 1 0> | <0 1 1> | 0.065 | 165.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 0.066 | 62.1 |
SiC (mp-8062) | <1 1 1> | <0 1 1> | 0.067 | 165.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 0.068 | 165.6 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.069 | 115.8 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.072 | 231.7 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.082 | 131.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.084 | 72.4 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 0.084 | 227.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.085 | 132.7 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.085 | 275.1 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.086 | 131.8 |
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 |
---|---|---|---|
SrCaI4 (mp-850277) | 0.2801 | 0.036 | 3 |
HfZrO4 (mp-754134) | 0.2406 | 0.039 | 3 |
Cr(SbO3)2 (mp-769853) | 0.2443 | 0.063 | 3 |
Ni6OF11 (mp-776653) | 0.1936 | 0.038 | 3 |
Cu(SbO3)2 (mp-554658) | 0.2091 | 0.004 | 3 |
LiFe3(OF3)2 (mp-779990) | 0.2938 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.3230 | 0.000 | 4 |
LiFe2OF5 (mp-779300) | 0.3811 | 0.244 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.3111 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.3562 | 0.065 | 4 |
CaCl2 (mp-23214) | 0.1233 | 0.000 | 2 |
GeO2 (mp-1072104) | 0.1047 | 0.006 | 2 |
MnO2 (mp-715432) | 0.1264 | 0.030 | 2 |
MgF2 (mp-1072956) | 0.0640 | 0.002 | 2 |
SnO2 (mp-550172) | 0.0880 | 0.002 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv F |
Final Energy/Atom-4.3636 eV |
Corrected Energy-30.5094 eV
-30.5094 eV = -26.1814 eV (uncorrected energy) - 4.3280 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)