Final Magnetic Moment0.991 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-2.751 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.102 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. |
Density2.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2O5 + LiPO3 + TiP2O7 + P |
Band Gap0.000 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 -1> | 206.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 130.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 332.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 332.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 196.2 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 137.6 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 225.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 253.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 332.5 |
GaN (mp-804) | <1 0 1> | <1 -1 -1> | 210.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 87.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 137.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 248.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 196.2 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 206.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 248.1 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 327.0 |
Te2W (mp-22693) | <1 1 1> | <0 1 1> | 112.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 332.5 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 261.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 196.2 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 202.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 332.5 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 112.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 196.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 242.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 -1> | 206.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 332.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 332.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 332.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 332.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 130.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 327.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 -1 1> | 227.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 -1 -1> | 210.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 332.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 332.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 332.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 199.5 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 327.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 266.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 266.0 |
MoS2 (mp-1434) | <1 0 0> | <1 -1 -1> | 210.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 332.5 |
Al (mp-134) | <1 1 1> | <1 1 -1> | 202.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 -1> | 137.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 -1> | 275.2 |
C (mp-66) | <1 1 0> | <0 1 0> | 327.0 |
TeO2 (mp-2125) | <0 0 1> | <1 -1 0> | 261.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 248.1 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V5(P3O11)2 (mp-767351) | 0.4088 | 0.020 | 3 |
Co5(P3O11)2 (mp-31617) | 0.3442 | 0.031 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.3427 | 0.366 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.4047 | 0.098 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.3408 | 0.366 | 3 |
LiCr2P5O16 (mp-31731) | 0.3336 | 0.016 | 4 |
LiFe2P5O16 (mp-31888) | 0.3396 | 0.000 | 4 |
Li2Fe3P9O28 (mp-762680) | 0.3523 | 0.046 | 4 |
LiCu2P5O16 (mp-585339) | 0.3521 | 0.031 | 4 |
LiV2P5O16 (mp-540015) | 0.3249 | 0.036 | 4 |
Cr19O48 (mp-850874) | 0.5967 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.6912 | 0.085 | 2 |
LiVCr(P2O7)2 (mp-767629) | 0.4351 | 0.004 | 5 |
LiMnV(P2O7)2 (mp-764454) | 0.3998 | 0.007 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.4277 | 0.130 | 5 |
LiVFe(P2O7)2 (mp-765110) | 0.4239 | 0.001 | 5 |
LiVFe(P2O7)2 (mp-765161) | 0.4489 | 0.167 | 5 |
LiVCrP2(O4F)2 (mp-767689) | 0.6350 | 0.186 | 6 |
LiVCrP2(O4F)2 (mp-767223) | 0.6092 | 0.108 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4633 | 0.257 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5534 | 0.331 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6439 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6205 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv P O |
Final Energy/Atom-7.3960 eV |
Corrected Energy-330.2952 eV
-330.2952 eV = -310.6310 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction)
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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)