Final Magnetic Moment1.025 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-2.804 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 273.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 236.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 108.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 235.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 318.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 227.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 236.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 205.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 136.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 235.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 205.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 352.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 325.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 205.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 216.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 270.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 168.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 45.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 227.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 182.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 205.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 136.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 235.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 205.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 315.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 227.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 352.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 136.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 273.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 252.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 323.3 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 315.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 182.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 205.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 273.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 88.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 216.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 29.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 117.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 88.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 136.6 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 216.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 88.2 |
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 |
---|---|---|---|
K3V3O8 (mp-18761) | 0.4969 | 0.000 | 3 |
K3Na(FeO4)2 (mp-18730) | 0.4478 | 0.023 | 4 |
K3Na(SO4)2 (mp-22457) | 0.3930 | 0.000 | 4 |
KNaSO4 (mp-558632) | 0.4251 | 0.015 | 4 |
K3NaCr2O8 (mp-19230) | 0.4726 | 0.001 | 4 |
Rb3NaBe2F8 (mp-13630) | 0.2847 | 0.000 | 4 |
K2RbTbV2O8 (mp-19428) | 0.3901 | 0.000 | 5 |
CsK2Ho(PO4)2 (mp-573324) | 0.6105 | 0.000 | 5 |
BaSr2Mg(SiO4)2 (mp-1019558) | 0.6175 | 0.000 | 5 |
BaNa2Mg(PO4)2 (mp-1019551) | 0.3505 | 0.005 | 5 |
K2RbGdV2O8 (mp-25143) | 0.3878 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv K_sv Yb_2 P O |
Final Energy/Atom-6.3360 eV |
Corrected Energy-94.3219 eV
-94.3219 eV = -88.7035 eV (uncorrected energy) - 5.6183 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)