Final Magnetic Moment0.120 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-2.699 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density2.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVP2O7 |
Band Gap2.084 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 208.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 176.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 127.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 311.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 311.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 220.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 347.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 220.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 132.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 249.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 339.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 308.2 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 248.3 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 308.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 173.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 132.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 312.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 44.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 308.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 220.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 220.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 317.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 267.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 312.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 277.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 317.3 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 264.2 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 220.2 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 132.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 347.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 339.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 173.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 200.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 243.0 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 255.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 158.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 311.8 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 132.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 249.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 211.5 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 200.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 158.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 264.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 277.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 264.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 311.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 249.4 |
Ag (mp-124) | <1 0 0> | <0 1 -1> | 255.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 211.5 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 296.9 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V5(P3O11)2 (mp-767351) | 0.3565 | 0.020 | 3 |
Co5(P3O11)2 (mp-31617) | 0.3933 | 0.031 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.3103 | 0.098 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.3709 | 0.065 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.3411 | 0.366 | 3 |
LiFeP2O7 (mp-540216) | 0.0903 | 0.298 | 4 |
LiNiP2O7 (mp-540286) | 0.1843 | 0.137 | 4 |
LiMnP2O7 (mp-777068) | 0.3033 | 0.168 | 4 |
LiCoP2O7 (mp-31535) | 0.3066 | 0.057 | 4 |
LiCoP2O7 (mp-31548) | 0.1108 | 0.101 | 4 |
Cr19O48 (mp-850874) | 0.7280 | 0.167 | 2 |
Li2VFe(P2O7)2 (mp-764318) | 0.3399 | 0.000 | 5 |
Li2VFe(P2O7)2 (mp-764299) | 0.3318 | 0.000 | 5 |
Li2MnV(P2O7)2 (mp-779885) | 0.3385 | 0.181 | 5 |
Li2MnV(P2O7)2 (mp-850939) | 0.3323 | 0.013 | 5 |
Li2MnV(P2O7)2 (mp-764603) | 0.3278 | 0.097 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5000 | 0.003 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6943 | 0.028 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.4466 | 0.041 | 6 |
Ca2MnAl2Si3HO13 (mp-745107) | 0.6611 | 0.075 | 6 |
Ca2Al2FeSi3HO13 (mp-743780) | 0.6884 | 0.091 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.4572 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-7.2311 eV |
Corrected Energy-172.1024 eV
Uncorrected energy = -159.0844 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -172.1024 eV
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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)