Final Magnetic Moment1.002 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-1.159 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density4.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiSeO3 + H2O |
Band Gap2.874 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 328.2 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 191.5 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 231.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 142.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 213.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 185.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 231.8 |
GaN (mp-804) | <0 0 1> | <1 -1 1> | 223.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 246.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 142.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 142.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 285.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 285.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 213.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 213.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 213.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 142.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 245.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 262.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 142.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 215.3 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 154.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 285.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 262.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 285.1 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 215.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 308.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 231.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 287.1 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 287.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 196.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 306.6 |
GaSe (mp-1943) | <1 1 1> | <0 1 1> | 231.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 196.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 328.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 328.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 131.3 |
Al (mp-134) | <1 0 0> | <1 1 1> | 215.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 308.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 308.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 142.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 213.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 246.9 |
TeO2 (mp-2125) | <1 1 1> | <1 0 1> | 213.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 95.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 105.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 285.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 328.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 285.1 |
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 |
---|---|---|---|
LiMnF5 (mp-779269) | 0.7371 | 0.151 | 3 |
LiVF5 (mp-762792) | 0.7032 | 0.157 | 3 |
Nb2Ge2O7 (mp-754857) | 0.6622 | 0.096 | 3 |
Ti3H2O7 (mp-626550) | 0.5521 | 0.036 | 3 |
LiV2(OF)3 (mp-779071) | 0.7043 | 0.117 | 4 |
Sc2H6(SeO4)3 (mp-776325) | 0.6806 | 0.018 | 4 |
Co3H2Se3O10 (mp-541296) | 0.1164 | 0.224 | 4 |
Mn3H2Se3O10 (mp-25764) | 0.4418 | 0.062 | 4 |
MgH10(SeO5)2 (mp-24578) | 0.6283 | 0.002 | 4 |
Li2VH2OF5 (mp-861531) | 0.5944 | 0.185 | 5 |
Na2MgH4(SO4)2 (mp-722860) | 0.7235 | 0.029 | 5 |
ZnInH14O7F5 (mp-729903) | 0.7351 | 0.000 | 5 |
V2Cu3H24(OF)12 (mp-541115) | 0.6989 | 0.021 | 5 |
Mn2Cu3H24(OF)12 (mp-541670) | 0.7129 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv H Se O |
Final Energy/Atom-5.0628 eV |
Corrected Energy-209.2889 eV
-209.2889 eV = -182.2591 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 12.9840 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)