Final Magnetic Moment4.000 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-2.451 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. |
Density3.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.600 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 |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 274.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 284.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 142.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 67.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 189.9 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 201.8 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 189.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 332.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 189.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 269.0 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 217.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 237.3 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 173.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 219.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 332.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 173.7 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 201.8 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 201.8 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 237.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 54.8 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 72.5 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 86.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 142.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 217.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 274.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 201.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 219.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 274.1 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 173.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 217.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 237.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 201.8 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 274.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 217.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 290.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 274.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 274.1 |
BN (mp-984) | <0 0 1> | <1 1 0> | 217.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 290.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 237.3 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 217.5 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 260.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 67.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 47.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 67.3 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 237.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 219.3 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 269.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 274.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 274.1 |
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 |
---|---|---|---|
VPO4 (mp-861584) | 0.3677 | 0.079 | 3 |
MnPO4 (mp-504382) | 0.3933 | 0.070 | 3 |
CoPO4 (mp-510669) | 0.3751 | 0.197 | 3 |
TiPO4 (mp-779587) | 0.3678 | 0.077 | 3 |
TiPO4 (mp-25435) | 0.3713 | 0.128 | 3 |
V2Co(PO5)2 (mp-18729) | 0.0633 | 0.002 | 4 |
V2Co(PO5)2 (mp-559170) | 0.1353 | 0.000 | 4 |
Ti2Ni(PO5)2 (mp-772218) | 0.1603 | 0.029 | 4 |
V2Co(PO5)2 (mp-646409) | 0.0666 | 0.002 | 4 |
Ti2Co(PO5)2 (mp-645060) | 0.1866 | 0.000 | 4 |
VO2 (mvc-6918) | 0.7485 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.7196 | 0.387 | 2 |
MgTiFe(PO4)3 (mvc-9177) | 0.3203 | 0.159 | 5 |
Mn3FeCo2(PO4)6 (mp-762379) | 0.3191 | 0.078 | 5 |
MgTiCo(PO4)3 (mvc-9190) | 0.3131 | 0.060 | 5 |
Fe3NiSn2(PO4)6 (mp-776887) | 0.3097 | 0.229 | 5 |
Ti3FeNi2(PO4)6 (mp-778326) | 0.3170 | 0.019 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5988 | 0.068 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6164 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6073 | 0.028 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.5123 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.6299 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: V_pv Ni_pv P O |
Final Energy/Atom-7.2311 eV |
Corrected Energy-242.5540 eV
Uncorrected energy = -216.9320 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -242.5540 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)