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-2.448 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrP2O7 + Cr2P2O7 + LiP(HO2)2 + CrP |
Band Gap2.958 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <0 0 1> | 197.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 276.9 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 168.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 224.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 123.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 247.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 323.3 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 224.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 197.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 336.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 173.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 118.7 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 269.5 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 -1> | 188.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 269.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 280.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 197.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 137.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 194.0 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 -1> | 251.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.2 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 323.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 118.7 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 280.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 316.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 314.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 323.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 158.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 316.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 323.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 224.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 173.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 323.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 269.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 197.8 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 207.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 224.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 247.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 247.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 224.9 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 259.1 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 258.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 45.8 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 258.7 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 247.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 224.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 45.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 137.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 137.5 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 168.3 |
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 |
---|---|---|---|
V2Si4O11 (mp-868606) | 0.6400 | 0.093 | 3 |
CrPO4 (mp-540393) | 0.6326 | 0.123 | 3 |
V2P2O9 (mp-578793) | 0.6519 | 0.019 | 3 |
Mn2P3O10 (mp-31981) | 0.6071 | 0.030 | 3 |
Cr2P3O10 (mp-31635) | 0.6042 | 0.057 | 3 |
LiMnSi3O8 (mp-761967) | 0.5145 | 0.085 | 4 |
Li2Cu(PO3)4 (mp-26267) | 0.5218 | 0.023 | 4 |
Co3P2H2O9 (mp-604558) | 0.5355 | 0.012 | 4 |
MgCr3(P2O7)2 (mvc-880) | 0.4943 | 0.538 | 4 |
ZnCu3(P2O7)2 (mvc-558) | 0.5030 | 0.052 | 4 |
LiMnP2HO7 (mp-773554) | 0.4929 | 0.027 | 5 |
LiMnP2HO7 (mp-780113) | 0.5008 | 0.067 | 5 |
NaZnP2HO7 (mp-23799) | 0.4919 | 0.018 | 5 |
LiFeP2HO7 (mp-781683) | 0.4748 | 0.020 | 5 |
LiFeP2HO7 (mp-850985) | 0.4629 | 0.062 | 5 |
NaCoBP2H2O9 (mp-601388) | 0.5501 | 0.015 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7205 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P H O |
Final Energy/Atom-6.8924 eV |
Corrected Energy-179.2767 eV
-179.2767 eV = -165.4186 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 4.0260 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)