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-2.751 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + Li3FeF6 + LiF |
Band Gap1.978 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <0 0 1> | 245.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 71.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 177.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 204.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 159.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 287.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 307.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 177.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 153.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 159.7 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 186.6 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 186.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 35.5 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 50.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 61.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 284.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 153.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 284.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 245.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 184.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 307.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 239.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 248.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 177.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 355.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.8 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 303.1 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 202.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 284.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 142.1 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 202.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 284.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 319.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 303.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 213.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 255.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 142.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 284.3 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 252.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 239.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 153.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 306.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 153.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 177.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 284.3 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 201.2 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 201.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 215.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 306.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2FeF4 (mp-850092) | 0.2417 | 0.344 | 3 |
Mg(NiO2)2 (mvc-10006) | 0.2540 | 0.049 | 3 |
MgAl2O4 (mp-530748) | 0.2734 | 0.041 | 3 |
Zn(BiO2)2 (mvc-9588) | 0.2772 | 0.176 | 3 |
Li3V3O5F3 (mp-765861) | 0.2334 | 0.075 | 4 |
LiMn5O3F5 (mp-765441) | 0.2153 | 0.081 | 4 |
LiCo2OF3 (mp-765768) | 0.2331 | 0.103 | 4 |
Li3Fe3OF7 (mp-764593) | 0.2350 | 0.568 | 4 |
LiMn3(FeO4)2 (mp-773282) | 0.2299 | 0.104 | 4 |
Fe3O4 (mp-715491) | 0.3298 | 0.017 | 2 |
Cr3N4 (mp-1014358) | 0.3282 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3394 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3489 | 0.785 | 2 |
Fe3O4 (mp-716052) | 0.3508 | 0.781 | 2 |
Li4Ti3V3(WO8)2 (mp-770235) | 0.2656 | 0.049 | 5 |
Li4V3Ni2Sn3O16 (mp-777392) | 0.2616 | 0.081 | 5 |
Li4Ti3Nb2Cr3O16 (mp-776857) | 0.2540 | 0.164 | 5 |
Li4Ti3Cr3(FeO8)2 (mp-776639) | 0.2630 | 0.597 | 5 |
Li4V3Co3(SbO8)2 (mp-765171) | 0.2596 | 0.237 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.6558 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6460 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6501 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6541 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6515 | 0.466 | 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-5.3314 eV |
Corrected Energy-163.0194 eV
-163.0194 eV = -149.2783 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)
|
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)