Final Magnetic Moment2.009 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.739 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. |
Density3.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.868 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 MauguinP21/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 205.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 257.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 86.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 321.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 320.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 320.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 205.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 257.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 259.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 203.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 320.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 64.3 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 257.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 192.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 132.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 160.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 173.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 321.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 101.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 132.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 240.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 192.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 240.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 240.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 321.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 321.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 192.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 257.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 240.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 320.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 259.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 132.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 86.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 107.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 -1> | 240.5 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 321.5 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 257.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 240.0 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 321.5 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 1> | 205.3 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 321.5 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 257.2 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 86.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 321.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 240.0 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 1> | 205.3 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 160.0 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 160.0 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 321.5 |
Ga2O3 (mp-886) | <1 1 -1> | <1 1 -1> | 240.5 |
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 |
---|---|---|---|
In2P2O7 (mp-17100) | 0.3376 | 0.000 | 3 |
RePO5 (mp-867296) | 0.3894 | 0.000 | 3 |
CrP2O7 (mp-540291) | 0.4032 | 0.103 | 3 |
Fe3(P3O10)2 (mp-31877) | 0.3845 | 0.169 | 3 |
Co3(P3O10)2 (mp-31597) | 0.3854 | 0.131 | 3 |
CsCrP2O7 (mp-651934) | 0.1477 | 0.000 | 4 |
CsTiP2O7 (mp-17359) | 0.1178 | 0.028 | 4 |
RbTiP2O7 (mp-17495) | 0.1853 | 0.036 | 4 |
CsLuP2O7 (mp-554854) | 0.2037 | 0.000 | 4 |
CsFeP2O7 (mp-25755) | 0.1197 | 0.000 | 4 |
Nb2O5 (mp-776896) | 0.7185 | 0.059 | 2 |
MgCr3Se2(SO6)4 (mp-769544) | 0.5717 | 0.373 | 5 |
LiVP3HO10 (mp-763631) | 0.6485 | 0.080 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.5476 | 0.455 | 5 |
KBaYSi2O7 (mp-559670) | 0.5667 | 0.000 | 5 |
CsGaP3HO10 (mp-703308) | 0.6416 | 0.000 | 5 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.7425 | 0.030 | 6 |
RbScBP2HO9 (mp-23809) | 0.7104 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.7455 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.7469 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Cs_sv V_pv P O |
Final Energy/Atom-7.1791 eV |
Corrected Energy-342.2717 eV
-342.2717 eV = -315.8796 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7280 eV (MP Advanced 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)