Final Magnetic Moment0.953 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.704 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density2.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2VCr(P2O7)2 |
Band Gap2.201 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 [4] |
HallP 2yb |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 231.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 323.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 205.9 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 246.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 323.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 259.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 231.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 112.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 259.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 323.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 323.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 259.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 225.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 160.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 231.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 112.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 209.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 323.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 246.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 57.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 231.0 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 259.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 240.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 173.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 260.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 259.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 240.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 259.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 173.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 323.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 173.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 240.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 240.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 194.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 259.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 246.9 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 205.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 288.7 |
Al (mp-134) | <1 0 0> | <1 1 -1> | 209.5 |
Al (mp-134) | <1 1 0> | <0 1 0> | 323.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 260.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 288.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 225.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 194.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 225.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 259.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 259.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 231.0 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 194.3 |
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 |
---|---|---|---|
V5(P3O11)2 (mp-767351) | 0.4122 | 0.020 | 3 |
Co5(P3O11)2 (mp-31617) | 0.4452 | 0.031 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.3464 | 0.098 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.4547 | 0.065 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.4190 | 0.366 | 3 |
LiVP2O7 (mp-18911) | 0.1147 | 0.025 | 4 |
LiMoP2O7 (mp-18987) | 0.1859 | 0.052 | 4 |
LiCrP2O7 (mp-19103) | 0.0854 | 0.075 | 4 |
LiFeP2O7 (mp-19294) | 0.1212 | 0.166 | 4 |
LiScP2O7 (mp-10517) | 0.1612 | 0.000 | 4 |
Li2VCr(P2O7)2 (mp-765058) | 0.0187 | 0.012 | 5 |
Li2VCr(P2O7)2 (mp-763864) | 0.0170 | 0.012 | 5 |
Li2VCr(P2O7)2 (mp-764248) | 0.0187 | 0.000 | 5 |
Li2VCr(P2O7)2 (mp-765056) | 0.0177 | 0.000 | 5 |
Li2VCr(P2O7)2 (mp-763857) | 0.0220 | 0.000 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5760 | 0.257 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5140 | 0.331 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7454 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5455 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Cr_pv P O |
Final Energy/Atom-7.2468 eV |
Corrected Energy-345.9130 eV
-345.9130 eV = -318.8588 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 7.3900 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)