Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.134 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density3.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiF2 + Li2SO4 + NiSO4 |
Band Gap4.170 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 215.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 141.8 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 226.9 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 113.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 141.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 305.5 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 208.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 194.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 230.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 -1> | 292.1 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 0> | 267.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 149.5 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 134.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 194.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 177.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 149.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 177.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 113.4 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 -1> | 104.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 186.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 255.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 305.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 -1> | 255.6 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 328.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 186.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 172.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 305.5 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 267.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 230.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 287.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 333.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 194.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 230.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 -1> | 292.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 141.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 194.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 208.7 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 206.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 261.6 |
CdS (mp-672) | <0 0 1> | <1 -1 -1> | 156.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 194.4 |
CdS (mp-672) | <1 1 0> | <1 -1 -1> | 52.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 194.4 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 208.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 141.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 -1> | 292.1 |
Te2W (mp-22693) | <1 1 1> | <1 0 -1> | 113.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 156.6 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 0> | 312.6 |
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 |
---|---|---|---|
Li9V19O48 (mp-777033) | 0.4876 | 0.102 | 3 |
Li9Cr19O48 (mp-851274) | 0.3887 | 0.074 | 3 |
MnVO4 (mp-771856) | 0.5251 | 0.078 | 3 |
Li9Cr19O48 (mp-853223) | 0.4655 | 0.063 | 3 |
CrHgO4 (mp-19380) | 0.5257 | 0.000 | 3 |
Li2Fe(SO4)2 (mp-849220) | 0.3731 | 0.178 | 4 |
Li2V(SO4)2 (mp-762865) | 0.3757 | 0.087 | 4 |
Li2Mn(SO4)2 (mp-762832) | 0.3749 | 0.206 | 4 |
Li2Co(SO4)2 (mp-853229) | 0.3657 | 0.071 | 4 |
Li2Ni(SO4)2 (mp-578763) | 0.3611 | 0.051 | 4 |
VO2 (mp-777469) | 0.7269 | 0.038 | 2 |
VO2 (mvc-6918) | 0.7124 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.7399 | 0.387 | 2 |
LiFeSO4F (mp-943492) | 0.1116 | 0.007 | 5 |
LiMnSO4F (mp-942702) | 0.1467 | 0.012 | 5 |
LiCoSO4F (mp-942701) | 0.0711 | 0.006 | 5 |
Li7Fe7P6(O8F)3 (mp-997551) | 0.5729 | 0.219 | 5 |
LiAlPO4F (mp-41795) | 0.5248 | 0.009 | 5 |
LiVCrP2(HO5)2 (mp-765311) | 0.6438 | 0.013 | 6 |
LiVFeP2(HO5)2 (mp-765318) | 0.6443 | 0.025 | 6 |
LiVFeP2(HO5)2 (mp-765111) | 0.6362 | 0.027 | 6 |
LiVCrP2(HO5)2 (mp-765078) | 0.6389 | 0.124 | 6 |
LiVCrP2(HO5)2 (mp-765067) | 0.6300 | 0.213 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv S O F |
Final Energy/Atom-5.5587 eV |
Corrected Energy-200.4235 eV
-200.4235 eV = -177.8770 eV (uncorrected energy) - 13.8905 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)