Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.713 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density2.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2VCr(P2O7)2 |
Band Gap2.187 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 [1] |
HallP 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> | <1 0 1> | 198.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 231.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 200.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 80.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 259.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 200.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 356.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 120.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 200.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 194.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 280.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 356.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 291.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 259.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 294.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 231.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 160.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 226.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 291.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 291.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 226.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 268.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 200.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 291.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 57.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 231.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 294.0 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 201.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 1> | 86.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 231.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 200.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 205.7 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 268.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 200.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 231.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 200.3 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 240.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 356.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 226.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 120.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 173.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 331.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 320.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 291.7 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 235.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 173.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 331.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 173.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 356.6 |
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) | 0.4081 | 0.020 | 3 |
Co5(P3O11)2 (mp-31617) | 0.4388 | 0.031 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.3431 | 0.098 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.4511 | 0.065 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.4152 | 0.366 | 3 |
LiVP2O7 (mp-18911) | 0.1161 | 0.025 | 4 |
LiMoP2O7 (mp-18987) | 0.1934 | 0.052 | 4 |
LiCrP2O7 (mp-19103) | 0.0891 | 0.075 | 4 |
LiFeP2O7 (mp-19294) | 0.1238 | 0.166 | 4 |
LiScP2O7 (mp-10517) | 0.1629 | 0.000 | 4 |
Li2VCr(P2O7)2 (mp-763864) | 0.0210 | 0.012 | 5 |
Li2VCr(P2O7)2 (mp-764289) | 0.0175 | 0.000 | 5 |
Li2VCr(P2O7)2 (mp-763868) | 0.0259 | 0.012 | 5 |
Li2VCr(P2O7)2 (mp-763855) | 0.0213 | 0.000 | 5 |
Li2VCr(P2O7)2 (mp-765056) | 0.0236 | 0.000 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5798 | 0.257 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5180 | 0.331 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7448 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5484 | 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-7.2563 eV |
Corrected Energy-346.3330 eV
-346.3330 eV = -319.2789 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)