Final Magnetic Moment1.724 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-2.791 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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 ToNaTi2(PO4)3 + Li2TiCr(PO4)3 + NaCrP2O7 + Cr2O3 + Li3PO4 |
Band Gap0.793 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 332.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 332.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 265.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 196.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 199.4 |
BN (mp-984) | <0 0 1> | <1 -1 1> | 196.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 -1> | 185.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 332.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 132.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 332.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 332.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 199.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 332.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 265.8 |
C (mp-66) | <1 1 0> | <1 0 1> | 199.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 265.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 332.3 |
PbS (mp-21276) | <1 1 1> | <0 1 -1> | 185.8 |
InP (mp-20351) | <1 1 1> | <0 1 -1> | 185.8 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 192.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 66.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 192.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 332.3 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 332.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 265.8 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 265.8 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 265.8 |
Au (mp-81) | <1 1 0> | <0 0 1> | 199.4 |
WS2 (mp-224) | <0 0 1> | <0 1 -1> | 185.8 |
C (mp-48) | <1 0 0> | <0 0 1> | 332.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 66.5 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 265.8 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 332.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 186.1 |
ZnO (mp-2133) | <0 0 1> | <1 0 -1> | 196.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 265.8 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 265.8 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 199.4 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 199.4 |
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) | 0.5952 | 0.001 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.5948 | 0.001 | 3 |
P4W3O14 (mvc-1031) | 0.6337 | 0.212 | 3 |
MnSiO3 (mp-25041) | 0.6340 | 0.016 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.6303 | 0.038 | 3 |
LiP3(WO6)2 (mp-763461) | 0.4648 | 0.001 | 4 |
Li2Mn2(PO4)3 (mp-762616) | 0.4657 | 0.013 | 4 |
LiSn2(PO4)3 (mp-27122) | 0.4476 | 0.003 | 4 |
LiTi2(PO4)3 (mp-776502) | 0.4657 | 0.012 | 4 |
LiV2(PO4)3 (mp-849376) | 0.4610 | 0.015 | 4 |
Li9Nb10Cr6(PO4)24 (mp-851292) | 0.4482 | 0.037 | 5 |
Li2MnV(PO4)3 (mp-771372) | 0.4892 | 0.039 | 5 |
Li2MnV(PO4)3 (mp-770179) | 0.4563 | 0.035 | 5 |
Li2MnV(PO4)3 (mp-779088) | 0.4671 | 0.031 | 5 |
Li2MnV(PO4)3 (mp-770223) | 0.4762 | 0.038 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.3184 | 0.195 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5964 | 0.255 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.3952 | 0.011 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5411 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5476 | 0.330 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6589 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Na_pv Li_sv Ti_pv Cr_pv P O |
Final Energy/Atom-7.3354 eV |
Corrected Energy-898.8791 eV
-898.8791 eV = -836.2362 eV (uncorrected energy) - 50.5649 eV (MP Anion Correction) - 12.0780 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)