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-3.352 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density4.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaF2 + BiF3 |
Band Gap3.973 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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] |
---|---|---|---|
Ag (mp-124) | <1 1 0> | <1 0 1> | 221.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 301.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 221.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 60.6 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 70.5 |
Al (mp-134) | <1 1 1> | <0 1 0> | 301.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 301.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 181.7 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 289.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 221.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 181.7 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 282.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 302.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 302.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 181.7 |
C (mp-66) | <1 1 0> | <1 0 0> | 181.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 302.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 211.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 -1> | 282.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 302.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 302.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 302.9 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 1> | 111.0 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 181.7 |
LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 211.5 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 150.5 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 150.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 193.2 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 211.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 302.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 211.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 -1> | 282.0 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 70.5 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 302.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 141.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 225.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 221.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 302.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 181.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 302.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 225.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 302.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 211.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 282.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 225.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 141.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 70.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 301.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 60.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 225.8 |
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 |
---|---|---|---|
MgCoF5 (mvc-14324) | 0.1968 | 0.023 | 3 |
VZnF5 (mvc-14333) | 0.2107 | 0.042 | 3 |
MgVF5 (mvc-14334) | 0.2367 | 0.034 | 3 |
MgTiF5 (mvc-15827) | 0.1668 | 0.066 | 3 |
CaSbF5 (mvc-15791) | 0.2081 | 0.082 | 3 |
U2O5 (mp-647814) | 0.6511 | 0.017 | 2 |
U13O34 (mp-642328) | 0.6897 | 0.017 | 2 |
Np2O5 (mp-554714) | 0.6228 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Bi F |
Final Energy/Atom-5.2090 eV |
Corrected Energy-72.9266 eV
-72.9266 eV = -72.9266 eV (uncorrected energy)
|
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)