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 OrderingNM |
Formation Energy / Atom-1.507 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density6.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTm2Se3 + CdSe |
Band Gap0.653 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
Ag (mp-124) | <1 1 0> | <1 1 0> | 193.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 136.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 193.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 193.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 136.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 136.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 193.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 136.9 |
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 |
---|---|---|---|
Fe(NiO2)2 (mp-640147) | 0.0042 | 0.010 | 3 |
Er2CdS4 (mp-3041) | 0.0057 | 0.000 | 3 |
Mg(ScSe2)2 (mp-1001019) | 0.0013 | 0.002 | 3 |
Mg(ScS2)2 (mp-14307) | 0.0040 | 0.000 | 3 |
Cr2CuS4 (mp-22803) | 0.0029 | 0.157 | 3 |
Cr4FeCuS8 (mp-6685) | 0.1212 | 0.000 | 4 |
Li2V3CrO8 (mp-853131) | 0.1411 | 0.032 | 4 |
Li2NbV3O8 (mp-774016) | 0.1586 | 0.006 | 4 |
Li2Fe3CuO8 (mp-772689) | 0.1658 | 0.046 | 4 |
Li2V3CoO8 (mp-765546) | 0.1592 | 0.223 | 4 |
Co3Se4 (mp-20456) | 0.0142 | 0.000 | 2 |
Hf3N4 (mp-755988) | 0.0019 | 0.016 | 2 |
Zr3N4 (mp-754381) | 0.0043 | 0.035 | 2 |
Si3N4 (mp-2075) | 0.0153 | 0.147 | 2 |
Ge3N4 (mp-476) | 0.0145 | 0.109 | 2 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3559 | 0.014 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.3659 | 0.054 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3455 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3663 | 0.035 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3548 | 6.495 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7426 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7468 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7495 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7406 | 0.057 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Cd Se |
Final Energy/Atom-4.9123 eV |
Corrected Energy-72.5477 eV
Uncorrected energy = -68.7717 eV
Composition-based energy adjustment (-0.472 eV/atom x 8.0 atoms) = -3.7760 eV
Corrected energy = -72.5477 eV
|
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)