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-2.508 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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 ToMnPO4 + VPO5 + LiPO3 |
Band Gap1.030 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 179.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 261.2 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 302.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 261.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 326.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 195.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 299.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 230.8 |
GaN (mp-804) | <0 0 1> | <1 -1 1> | 151.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 298.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 299.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 227.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 179.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 298.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 230.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 65.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 302.7 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 99.7 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 302.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 179.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 179.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 326.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 99.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 227.0 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 299.2 |
BN (mp-984) | <0 0 1> | <1 -1 0> | 267.1 |
BN (mp-984) | <1 1 1> | <1 -1 1> | 302.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 261.2 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 230.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 261.2 |
MoS2 (mp-1434) | <0 0 1> | <1 -1 1> | 151.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 65.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 326.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 239.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 326.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 326.5 |
BN (mp-984) | <1 0 1> | <1 -1 0> | 200.3 |
BN (mp-984) | <1 1 0> | <1 -1 1> | 302.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 298.9 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 199.5 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 302.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 298.9 |
TiO2 (mp-2657) | <1 0 0> | <1 -1 0> | 267.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 239.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 195.9 |
TiO2 (mp-2657) | <1 1 1> | <1 -1 0> | 267.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 298.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 299.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 230.8 |
C (mp-66) | <1 1 0> | <1 0 1> | 199.5 |
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 |
---|---|---|---|
Cr3(P2O7)2 (mp-569271) | 0.3764 | 0.001 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.3739 | 0.001 | 3 |
P4W3O14 (mvc-1031) | 0.4082 | 0.315 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.4198 | 0.065 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.4167 | 0.366 | 3 |
LiMn(SO4)2 (mp-774039) | 0.3541 | 0.021 | 4 |
LiV(SO4)2 (mp-772380) | 0.3532 | 0.000 | 4 |
LiFe(SO4)2 (mp-772366) | 0.3326 | 0.018 | 4 |
LiCo(SO4)2 (mp-774464) | 0.3369 | 0.080 | 4 |
LiTi2(PO4)3 (mp-772524) | 0.3206 | 0.026 | 4 |
Cr19O48 (mp-850874) | 0.7442 | 0.167 | 2 |
Li2MnV(PO4)3 (mp-770179) | 0.3411 | 0.039 | 5 |
Li2MnV(PO4)3 (mp-770223) | 0.3476 | 0.225 | 5 |
LiMnV(PO4)3 (mp-770143) | 0.3340 | 0.104 | 5 |
Li2MnV(PO4)3 (mp-770135) | 0.3241 | 0.216 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.3059 | 0.130 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.5419 | 0.193 | 6 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.5048 | 0.059 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.3806 | 0.257 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5150 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.3986 | 0.331 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5263 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv P O |
Final Energy/Atom-7.1735 eV |
Corrected Energy-281.8282 eV
-281.8282 eV = -258.2475 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.7257 eV (MP Advanced 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)