Final Magnetic Moment0.001 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-2.103 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.523 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + LiFeF4 |
Band Gap0.954 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) | <0 0 1> | <1 -1 1> | 180.7 |
AlN (mp-661) | <0 0 1> | <1 -1 -1> | 290.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 167.8 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 162.3 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 302.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 201.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 274.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 302.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 260.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 222.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 333.7 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 0> | 194.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 252.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 201.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 217.1 |
GaN (mp-804) | <1 1 0> | <1 -1 0> | 243.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 222.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 302.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 113.5 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 -1> | 174.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 340.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 315.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 -1> | 189.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 217.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 0> | 243.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 268.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.5 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 194.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 269.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 222.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 333.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 189.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 181.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 167.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 130.2 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 335.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 202.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 260.5 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 340.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 234.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 303.9 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 1> | 180.7 |
Te2W (mp-22693) | <0 0 1> | <1 -1 1> | 240.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 234.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 272.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 303.3 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 317.8 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 -1> | 232.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 317.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 272.4 |
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 |
---|---|---|---|
Eu2Al4O9 (mp-771815) | 0.5697 | 0.101 | 3 |
La2Ga4O9 (mp-771697) | 0.5554 | 0.088 | 3 |
Ga4Bi2O9 (mp-23519) | 0.6010 | 0.000 | 3 |
Fe4As2O11 (mp-31803) | 0.3211 | 0.136 | 3 |
Al4Bi2O9 (mvc-16101) | 0.6014 | 0.000 | 3 |
Li2Co4O3F8 (mp-780832) | 0.1644 | 0.263 | 4 |
Li2V4O3F8 (mp-766905) | 0.1109 | 0.065 | 4 |
Ga2Fe2Bi2O9 (mp-649039) | 0.5945 | 0.189 | 4 |
NaMg2V3O10 (mp-647285) | 0.5681 | 0.000 | 4 |
Li2Mn4O3F8 (mp-765991) | 0.3573 | 0.575 | 4 |
LiFe3P3(HO6)2 (mp-780853) | 0.6661 | 0.357 | 5 |
Mn3AgAs3(HO6)2 (mp-633671) | 0.6694 | 0.048 | 5 |
LiMn2P2HO8 (mp-779995) | 0.6443 | 0.036 | 5 |
LiFe2P2HO8 (mp-773622) | 0.6472 | 0.032 | 5 |
NaCo3As3(HO6)2 (mp-541479) | 0.6293 | 0.052 | 5 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7011 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O F |
Final Energy/Atom-5.0955 eV |
Corrected Energy-99.6627 eV
-99.6627 eV = -86.6239 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 2.1069 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)